1-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid

C16H26N2O3 — CID 115560963

IUPAC1-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)N1CC2CCCC2C1
InChIInChI=1S/C16H26N2O3/c19-14(20)16(7-2-1-3-8-16)11-17-15(21)18-9-12-5-4-6-13(12)10-18/h12-13H,1-11H2,(H,17,21)(H,19,20)
InChIKeyVAXRQPAGQBJLBL-UHFFFAOYSA-N
MW294.39 g/mol
LogP2.46
Rot. Bonds3

About 1-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid

1-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid (PubChem CID 115560963) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is 1-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid
PubChem CID115560963
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name1-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid
SMILESO=C(NCC1(C(=O)O)CCCCC1)N1CC2CCCC2C1
InChIInChI=1S/C16H26N2O3/c19-14(20)16(7-2-1-3-8-16)11-17-15(21)18-9-12-5-4-6-13(12)10-18/h12-13H,1-11H2,(H,17,21)(H,19,20)
InChIKeyVAXRQPAGQBJLBL-UHFFFAOYSA-N
XLogP2.46
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]cyclobutane-1-carboxylic acid
CID 113335992
1-[[(3-aminopiperidine-1-carbonyl)amino]methyl]cycloheptane-1-carboxylic acid
CID 115444749
1-[[(4-hydroxy-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 113399340
1-[[(3-methoxycarbonylpyrrolidine-1-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115434458
1-[[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 115436961
1-[[(4-ethylpiperidine-1-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115434102
1-[[(3-methoxypiperidine-1-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 102963018
1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)cycloheptane-1-carboxylic acid
CID 115562002
1-[(8-azaspiro[4.5]decane-8-carbonylamino)methyl]cyclobutane-1-carboxylic acid
CID 115446802
1-[[(3,4-dimethylpiperazine-1-carbonyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 115434335
1-[[(3,4-dimethoxypyrrolidine-1-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 103536430
1-[[(2,6-dimethylthiomorpholine-4-carbonyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115451682

Frequently Asked Questions

What is the IUPAC name of 1-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 1-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid (CID 115560963) is 1-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid is O=C(NCC1(C(=O)O)CCCCC1)N1CC2CCCC2C1.
What is the InChIKey of 1-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid?
The InChIKey is VAXRQPAGQBJLBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O3/c19-14(20)16(7-2-1-3-8-16)11-17-15(21)18-9-12-5-4-6-13(12)10-18/h12-13H,1-11H2,(H,17,21)(H,19,20).
What are the key properties of 1-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid?
1-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid has a molecular weight of 294.39 g/mol, XLogP of 2.46, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonylamino)methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 115560963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).