1-cyclopropylethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;3,3-difluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-difluorobutyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylbut-3-ynyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;1-fluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(1-methylcyclopropyl)methyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate

C88H139F5N12O12 — CID 165051757

IUPAC1-cyclopropylethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;3,3-difluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-difluorobutyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylbut-3-ynyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;1-fluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(1-methylcyclopropyl)methyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate
SMILESC#CC(C)(C)COC(=O)N1CCC(C#N)C(C(C)C)C1.CC(C)C1CN(C(=O)OC(C)C(C)(F)F)CCC1C#N.CC(C)C1CN(C(=O)OC(C)C2CC2)CCC1C#N.CC(C)C1CN(C(=O)OCC2(C)CC2)CCC1C#N.CCC(CF)OC(=O)N1CCC(C#N)C(C(C)C)C1.CCC(F)(F)COC(=O)N1CCC(C#N)C(C(C)C)C1
InChIInChI=1S/C16H24N2O2.2C15H24N2O2.2C14H22F2N2O2.C14H23FN2O2/c1-6-16(4,5)11-20-15(19)18-8-7-13(9-17)14(10-18)12(2)3;1-11(2)13-9-17(7-4-12(13)8-16)14(18)19-10-15(3)5-6-15;1-10(2)14-9-17(7-6-13(14)8-16)15(18)19-11(3)12-4-5-12;1-9(2)12-8-18(6-5-11(12)7-17)13(19)20-10(3)14(4,15)16;1-4-14(15,16)9-20-13(19)18-6-5-11(7-17)12(8-18)10(2)3;1-4-12(7-15)19-14(18)17-6-5-11(8-16)13(9-17)10(2)3/h1,12-14H,7-8,10-11H2,2-5H3;11-13H,4-7,9-10H2,1-3H3;10-14H,4-7,9H2,1-3H3;9-12H,5-6,8H2,1-4H3;10-12H,4-6,8-9H2,1-3H3;10-13H,4-7,9H2,1-3H3
InChIKeyPTRUCPJNAYZWHS-UHFFFAOYSA-N
MW1652.14 g/mol
LogP18.54
Rot. Bonds20

About 1-cyclopropylethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;3,3-difluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-difluorobutyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylbut-3-ynyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;1-fluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(1-methylcyclopropyl)methyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate

1-cyclopropylethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;3,3-difluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-difluorobutyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylbut-3-ynyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;1-fluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(1-methylcyclopropyl)methyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate (PubChem CID 165051757) has the molecular formula C88H139F5N12O12 and a molecular weight of 1652.14 g/mol. Its IUPAC name is 1-cyclopropylethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;3,3-difluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-difluorobutyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylbut-3-ynyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;1-fluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(1-methylcyclopropyl)methyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Name1-cyclopropylethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;3,3-difluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-difluorobutyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylbut-3-ynyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;1-fluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(1-methylcyclopropyl)methyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate
PubChem CID165051757
Molecular FormulaC88H139F5N12O12
Molecular Weight1652.14 g/mol
Exact Mass1651.06
IUPAC Name1-cyclopropylethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;3,3-difluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-difluorobutyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylbut-3-ynyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;1-fluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(1-methylcyclopropyl)methyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate
SMILESC#CC(C)(C)COC(=O)N1CCC(C#N)C(C(C)C)C1.CC(C)C1CN(C(=O)OC(C)C(C)(F)F)CCC1C#N.CC(C)C1CN(C(=O)OC(C)C2CC2)CCC1C#N.CC(C)C1CN(C(=O)OCC2(C)CC2)CCC1C#N.CCC(CF)OC(=O)N1CCC(C#N)C(C(C)C)C1.CCC(F)(F)COC(=O)N1CCC(C#N)C(C(C)C)C1
InChIInChI=1S/C16H24N2O2.2C15H24N2O2.2C14H22F2N2O2.C14H23FN2O2/c1-6-16(4,5)11-20-15(19)18-8-7-13(9-17)14(10-18)12(2)3;1-11(2)13-9-17(7-4-12(13)8-16)14(18)19-10-15(3)5-6-15;1-10(2)14-9-17(7-6-13(14)8-16)15(18)19-11(3)12-4-5-12;1-9(2)12-8-18(6-5-11(12)7-17)13(19)20-10(3)14(4,15)16;1-4-14(15,16)9-20-13(19)18-6-5-11(7-17)12(8-18)10(2)3;1-4-12(7-15)19-14(18)17-6-5-11(8-16)13(9-17)10(2)3/h1,12-14H,7-8,10-11H2,2-5H3;11-13H,4-7,9-10H2,1-3H3;10-14H,4-7,9H2,1-3H3;9-12H,5-6,8H2,1-4H3;10-12H,4-6,8-9H2,1-3H3;10-13H,4-7,9H2,1-3H3
InChIKeyPTRUCPJNAYZWHS-UHFFFAOYSA-N
XLogP18.54
TPSA319.98 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds20
Heavy Atoms117
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001652.14
LogP ≤ 518.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-cyclopropylethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;3,3-difluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-difluorobutyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylbut-3-ynyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;1-fluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(1-methylcyclopropyl)methyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopropylethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate
CID 164800735
2,2-difluoropropyl 3-cyano-4-propan-2-ylpiperidine-1-carboxylate
CID 164967916
butyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate
CID 164981371
ethyl (3S,4S)-4-cyano-3-fluoropiperidine-1-carboxylate
CID 105452685
(2,2-difluoro-3-hydroxypropyl) (3S)-3-cyanopiperidine-1-carboxylate
CID 129199259
methane;2,2,2-trichloroethyl 4-propan-2-ylpiperidine-1-carboxylate;2,2,2-trifluoroethyl 4-propan-2-ylpiperidine-1-carboxylate
CID 159828045
[1-(cyanomethyl)cyclopropyl]methyl 4-cyano-3-methylpiperidine-1-carboxylate
CID 167115889
3,3-dimethylbutyl 4-cyano-3-methylpiperidine-1-carboxylate
CID 167115899
ethyl 4-[cyano(3,3,3-trifluoropropylsulfonyl)methyl]piperidine-1-carboxylate
CID 46836150
2,2-dimethyl-3-oxo-3-(3-propan-2-ylpyrrolidin-1-yl)propanenitrile
CID 112697882
tert-butyl 3-(1-amino-2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
CID 82379516
2,2,2-trifluoroethyl 3-methylpyrrolidine-1-carboxylate
CID 62734498

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropylethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;3,3-difluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-difluorobutyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylbut-3-ynyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;1-fluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(1-methylcyclopropyl)methyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate?
The IUPAC name of 1-cyclopropylethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;3,3-difluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-difluorobutyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylbut-3-ynyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;1-fluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(1-methylcyclopropyl)methyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate (CID 165051757) is 1-cyclopropylethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;3,3-difluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-difluorobutyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylbut-3-ynyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;1-fluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(1-methylcyclopropyl)methyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate.
What is the SMILES notation for 1-cyclopropylethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;3,3-difluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-difluorobutyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylbut-3-ynyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;1-fluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(1-methylcyclopropyl)methyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate?
The canonical SMILES for 1-cyclopropylethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;3,3-difluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-difluorobutyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylbut-3-ynyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;1-fluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(1-methylcyclopropyl)methyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate is C#CC(C)(C)COC(=O)N1CCC(C#N)C(C(C)C)C1.CC(C)C1CN(C(=O)OC(C)C(C)(F)F)CCC1C#N.CC(C)C1CN(C(=O)OC(C)C2CC2)CCC1C#N.CC(C)C1CN(C(=O)OCC2(C)CC2)CCC1C#N.CCC(CF)OC(=O)N1CCC(C#N)C(C(C)C)C1.CCC(F)(F)COC(=O)N1CCC(C#N)C(C(C)C)C1.
What is the InChIKey of 1-cyclopropylethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;3,3-difluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-difluorobutyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylbut-3-ynyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;1-fluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(1-methylcyclopropyl)methyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate?
The InChIKey is PTRUCPJNAYZWHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2.2C15H24N2O2.2C14H22F2N2O2.C14H23FN2O2/c1-6-16(4,5)11-20-15(19)18-8-7-13(9-17)14(10-18)12(2)3;1-11(2)13-9-17(7-4-12(13)8-16)14(18)19-10-15(3)5-6-15;1-10(2)14-9-17(7-6-13(14)8-16)15(18)19-11(3)12-4-5-12;1-9(2)12-8-18(6-5-11(12)7-17)13(19)20-10(3)14(4,15)16;1-4-14(15,16)9-20-13(19)18-6-5-11(7-17)12(8-18)10(2)3;1-4-12(7-15)19-14(18)17-6-5-11(8-16)13(9-17)10(2)3/h1,12-14H,7-8,10-11H2,2-5H3;11-13H,4-7,9-10H2,1-3H3;10-14H,4-7,9H2,1-3H3;9-12H,5-6,8H2,1-4H3;10-12H,4-6,8-9H2,1-3H3;10-13H,4-7,9H2,1-3H3.
What are the key properties of 1-cyclopropylethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;3,3-difluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-difluorobutyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylbut-3-ynyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;1-fluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(1-methylcyclopropyl)methyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate?
1-cyclopropylethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;3,3-difluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-difluorobutyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylbut-3-ynyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;1-fluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(1-methylcyclopropyl)methyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate has a molecular weight of 1652.14 g/mol, XLogP of 18.54, 20 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropylethyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;3,3-difluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-difluorobutyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;2,2-dimethylbut-3-ynyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;1-fluorobutan-2-yl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate;(1-methylcyclopropyl)methyl 4-cyano-3-propan-2-ylpiperidine-1-carboxylate is sourced from PubChem (CID 165051757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).