2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-methylpentanoic acid

C14H24N2O3 — CID 102892098

IUPAC2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C1NCC2CCCC21)C(=O)O
InChIInChI=1S/C14H24N2O3/c1-8(2)6-11(14(18)19)16-13(17)12-10-5-3-4-9(10)7-15-12/h8-12,15H,3-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySQMXRWHVZYSSSD-UHFFFAOYSA-N
MW268.36 g/mol
LogP0.99
Rot. Bonds5

About 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-methylpentanoic acid

2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-methylpentanoic acid (PubChem CID 102892098) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-methylpentanoic acid
PubChem CID102892098
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Name2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C1NCC2CCCC21)C(=O)O
InChIInChI=1S/C14H24N2O3/c1-8(2)6-11(14(18)19)16-13(17)12-10-5-3-4-9(10)7-15-12/h8-12,15H,3-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeySQMXRWHVZYSSSD-UHFFFAOYSA-N
XLogP0.99
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-methylpentanoic acid with MolForge

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Related Compounds

(2R)-2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-5-methoxy-5-oxopentanoic acid
CID 107824424
(3S)-3-[(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)methyl]-5-methylhexanoic acid
CID 102893245
N-(2-methylpropyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890096
(2S)-2-(bicyclo[3.1.0]hexane-6-carbonylamino)-4-methylpentanoic acid
CID 81451503
N-(2-methylpentan-3-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102892730
N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102893672
N-(1-amino-1-oxopropan-2-yl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102890661
(2R)-2-[(2-cyclohexylcyclopropanecarbonyl)amino]-4-methylpentanoic acid
CID 119363265
N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 114168038
(2S)-4-methyl-2-(piperidine-2-carbonylamino)pentanoic acid
CID 61160577
2-(cyclooctanecarbonylamino)-4-methylpentanoic acid
CID 65018915
(2S)-2-(cycloheptanecarbonylamino)-4-methylpentanoic acid
CID 22872515

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-methylpentanoic acid?
The IUPAC name of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-methylpentanoic acid (CID 102892098) is 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-methylpentanoic acid.
What is the SMILES notation for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-methylpentanoic acid?
The canonical SMILES for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-methylpentanoic acid is CC(C)CC(NC(=O)C1NCC2CCCC21)C(=O)O.
What is the InChIKey of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-methylpentanoic acid?
The InChIKey is SQMXRWHVZYSSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-8(2)6-11(14(18)19)16-13(17)12-10-5-3-4-9(10)7-15-12/h8-12,15H,3-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-methylpentanoic acid?
2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-methylpentanoic acid has a molecular weight of 268.36 g/mol, XLogP of 0.99, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-4-methylpentanoic acid is sourced from PubChem (CID 102892098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).