ethyl 3-(3-methylpyrrolidin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate

C17H32N2O2 — CID 79628499

IUPACethyl 3-(3-methylpyrrolidin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(C)C)CCCC(N2CCC(C)C2)C1
InChIInChI=1S/C17H32N2O2/c1-5-21-16(20)17(18-13(2)3)9-6-7-15(11-17)19-10-8-14(4)12-19/h13-15,18H,5-12H2,1-4H3
InChIKeyNEJYSLAOQSVBKK-UHFFFAOYSA-N
MW296.46 g/mol
LogP2.57
Rot. Bonds5

About ethyl 3-(3-methylpyrrolidin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate

ethyl 3-(3-methylpyrrolidin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate (PubChem CID 79628499) has the molecular formula C17H32N2O2 and a molecular weight of 296.46 g/mol. Its IUPAC name is ethyl 3-(3-methylpyrrolidin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(3-methylpyrrolidin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
PubChem CID79628499
Molecular FormulaC17H32N2O2
Molecular Weight296.46 g/mol
Exact Mass296.25
IUPAC Nameethyl 3-(3-methylpyrrolidin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(NC(C)C)CCCC(N2CCC(C)C2)C1
InChIInChI=1S/C17H32N2O2/c1-5-21-16(20)17(18-13(2)3)9-6-7-15(11-17)19-10-8-14(4)12-19/h13-15,18H,5-12H2,1-4H3
InChIKeyNEJYSLAOQSVBKK-UHFFFAOYSA-N
XLogP2.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.46
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-(ethylamino)-3-(3-methylpyrrolidin-1-yl)cyclohexane-1-carboxylate
CID 79641407
ethyl 4-methyl-1-(propan-2-ylamino)cycloheptane-1-carboxylate
CID 65084789
methyl 3-(2-methylmorpholin-4-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79627803
ethyl 3-(2,6-dimethylmorpholin-4-yl)-1-(methylamino)cyclohexane-1-carboxylate
CID 79626926
ethyl 3-(3-methoxypiperidin-1-yl)-1-(methylamino)cyclohexane-1-carboxylate
CID 102966602
ethyl 3-[cyclopropyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79636368
ethyl 1-(methylamino)-3-(4-methylpiperazin-1-yl)cyclohexane-1-carboxylate
CID 79636962
ethyl 1-(cyclopropylamino)-3-(4-methylpiperidin-1-yl)cyclopentane-1-carboxylate
CID 79645147
ethyl 3-[ethyl(methyl)amino]-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79636441
ethyl 3-(2-methoxyethoxy)-1-(propan-2-ylamino)cyclohexane-1-carboxylate
CID 79638229
ethyl 3-piperidin-1-yl-1-(propylamino)cyclohexane-1-carboxylate
CID 79628675
ethyl 1-(methylamino)-3-(2-methylpyrrolidin-1-yl)cyclohexane-1-carboxylate
CID 79636107

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-methylpyrrolidin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-(3-methylpyrrolidin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate (CID 79628499) is ethyl 3-(3-methylpyrrolidin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-(3-methylpyrrolidin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-(3-methylpyrrolidin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate is CCOC(=O)C1(NC(C)C)CCCC(N2CCC(C)C2)C1.
What is the InChIKey of ethyl 3-(3-methylpyrrolidin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
The InChIKey is NEJYSLAOQSVBKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-5-21-16(20)17(18-13(2)3)9-6-7-15(11-17)19-10-8-14(4)12-19/h13-15,18H,5-12H2,1-4H3.
What are the key properties of ethyl 3-(3-methylpyrrolidin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate?
ethyl 3-(3-methylpyrrolidin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate has a molecular weight of 296.46 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-methylpyrrolidin-1-yl)-1-(propan-2-ylamino)cyclohexane-1-carboxylate is sourced from PubChem (CID 79628499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).