2-(dimethylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methylamino (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate

C102H186F4N18O16 — CID 161409802

IUPAC2-(dimethylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methylamino (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCCC1C1CCN(C)CC1.CN(C)CCOC(=O)N1CCC[C@H]1C1CCN(C)CC1.CN1CCC([C@@H]2CCCN2C(=O)OCC(F)(F)F)CC1.CN1CCC([C@@H]2CCCN2C(=O)OCCF)CC1.CNOC(=O)N1CCC[C@H]1C1CCN(C)CC1.COC(=O)N1CCCC1C1CCN(C)CC1.COC(=O)N1CCC[C@@H]1C1CCN(C)CC1.COC(=O)N1CCC[C@H]1C1CCN(C)CC1
InChIInChI=1S/C15H29N3O2.C13H21F3N2O2.C13H23FN2O2.C13H24N2O2.C12H23N3O2.3C12H22N2O2/c1-16(2)11-12-20-15(19)18-8-4-5-14(18)13-6-9-17(3)10-7-13;1-17-7-4-10(5-8-17)11-3-2-6-18(11)12(19)20-9-13(14,15)16;1-15-8-4-11(5-9-15)12-3-2-7-16(12)13(17)18-10-6-14;1-3-17-13(16)15-8-4-5-12(15)11-6-9-14(2)10-7-11;1-13-17-12(16)15-7-3-4-11(15)10-5-8-14(2)9-6-10;3*1-13-8-5-10(6-9-13)11-4-3-7-14(11)12(15)16-2/h13-14H,4-12H2,1-3H3;10-11H,2-9H2,1H3;11-12H,2-10H2,1H3;11-12H,3-10H2,1-2H3;10-11,13H,3-9H2,1-2H3;3*10-11H,3-9H2,1-2H3/t14-;11-;12-;;3*11-;/m000.010./s1
InChIKeyVVHVXWLXEWJODN-CCTUAXKTSA-N
MW1996.71 g/mol
LogP13.57
Rot. Bonds16

About 2-(dimethylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methylamino (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate

2-(dimethylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methylamino (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate (PubChem CID 161409802) has the molecular formula C102H186F4N18O16 and a molecular weight of 1996.71 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methylamino (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methylamino (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate
PubChem CID161409802
Molecular FormulaC102H186F4N18O16
Molecular Weight1996.71 g/mol
Exact Mass1995.42
IUPAC Name2-(dimethylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methylamino (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCCC1C1CCN(C)CC1.CN(C)CCOC(=O)N1CCC[C@H]1C1CCN(C)CC1.CN1CCC([C@@H]2CCCN2C(=O)OCC(F)(F)F)CC1.CN1CCC([C@@H]2CCCN2C(=O)OCCF)CC1.CNOC(=O)N1CCC[C@H]1C1CCN(C)CC1.COC(=O)N1CCCC1C1CCN(C)CC1.COC(=O)N1CCC[C@@H]1C1CCN(C)CC1.COC(=O)N1CCC[C@H]1C1CCN(C)CC1
InChIInChI=1S/C15H29N3O2.C13H21F3N2O2.C13H23FN2O2.C13H24N2O2.C12H23N3O2.3C12H22N2O2/c1-16(2)11-12-20-15(19)18-8-4-5-14(18)13-6-9-17(3)10-7-13;1-17-7-4-10(5-8-17)11-3-2-6-18(11)12(19)20-9-13(14,15)16;1-15-8-4-11(5-9-15)12-3-2-7-16(12)13(17)18-10-6-14;1-3-17-13(16)15-8-4-5-12(15)11-6-9-14(2)10-7-11;1-13-17-12(16)15-7-3-4-11(15)10-5-8-14(2)9-6-10;3*1-13-8-5-10(6-9-13)11-4-3-7-14(11)12(15)16-2/h13-14H,4-12H2,1-3H3;10-11H,2-9H2,1H3;11-12H,2-10H2,1H3;11-12H,3-10H2,1-2H3;10-11,13H,3-9H2,1-2H3;3*10-11H,3-9H2,1-2H3/t14-;11-;12-;;3*11-;/m000.010./s1
InChIKeyVVHVXWLXEWJODN-CCTUAXKTSA-N
XLogP13.57
TPSA277.51 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds16
Heavy Atoms140
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001996.71
LogP ≤ 513.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(dimethylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methylamino (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methylamino (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate?
The IUPAC name of 2-(dimethylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methylamino (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate (CID 161409802) is 2-(dimethylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methylamino (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for 2-(dimethylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methylamino (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for 2-(dimethylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methylamino (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate is CCOC(=O)N1CCCC1C1CCN(C)CC1.CN(C)CCOC(=O)N1CCC[C@H]1C1CCN(C)CC1.CN1CCC([C@@H]2CCCN2C(=O)OCC(F)(F)F)CC1.CN1CCC([C@@H]2CCCN2C(=O)OCCF)CC1.CNOC(=O)N1CCC[C@H]1C1CCN(C)CC1.COC(=O)N1CCCC1C1CCN(C)CC1.COC(=O)N1CCC[C@@H]1C1CCN(C)CC1.COC(=O)N1CCC[C@H]1C1CCN(C)CC1.
What is the InChIKey of 2-(dimethylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methylamino (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate?
The InChIKey is VVHVXWLXEWJODN-CCTUAXKTSA-N. The full InChI is InChI=1S/C15H29N3O2.C13H21F3N2O2.C13H23FN2O2.C13H24N2O2.C12H23N3O2.3C12H22N2O2/c1-16(2)11-12-20-15(19)18-8-4-5-14(18)13-6-9-17(3)10-7-13;1-17-7-4-10(5-8-17)11-3-2-6-18(11)12(19)20-9-13(14,15)16;1-15-8-4-11(5-9-15)12-3-2-7-16(12)13(17)18-10-6-14;1-3-17-13(16)15-8-4-5-12(15)11-6-9-14(2)10-7-11;1-13-17-12(16)15-7-3-4-11(15)10-5-8-14(2)9-6-10;3*1-13-8-5-10(6-9-13)11-4-3-7-14(11)12(15)16-2/h13-14H,4-12H2,1-3H3;10-11H,2-9H2,1H3;11-12H,2-10H2,1H3;11-12H,3-10H2,1-2H3;10-11,13H,3-9H2,1-2H3;3*10-11H,3-9H2,1-2H3/t14-;11-;12-;;3*11-;/m000.010./s1.
What are the key properties of 2-(dimethylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methylamino (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate?
2-(dimethylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methylamino (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate has a molecular weight of 1996.71 g/mol, XLogP of 13.57, 16 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;ethyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2-fluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methylamino (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl 2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2R)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;methyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate;2,2,2-trifluoroethyl (2S)-2-(1-methylpiperidin-4-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 161409802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).