2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(propan-2-yl)amino]acetic acid

C13H22N2O3 — CID 102892185

IUPAC2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(propan-2-yl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)C1NCC2CCCC21
InChIInChI=1S/C13H22N2O3/c1-8(2)15(7-11(16)17)13(18)12-10-5-3-4-9(10)6-14-12/h8-10,12,14H,3-7H2,1-2H3,(H,16,17)
InChIKeyCRUSLDZYDCCURP-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.70
Rot. Bonds4

About 2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(propan-2-yl)amino]acetic acid

2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(propan-2-yl)amino]acetic acid (PubChem CID 102892185) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is 2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(propan-2-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(propan-2-yl)amino]acetic acid
PubChem CID102892185
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(propan-2-yl)amino]acetic acid
SMILESCC(C)N(CC(=O)O)C(=O)C1NCC2CCCC21
InChIInChI=1S/C13H22N2O3/c1-8(2)15(7-11(16)17)13(18)12-10-5-3-4-9(10)6-14-12/h8-10,12,14H,3-7H2,1-2H3,(H,16,17)
InChIKeyCRUSLDZYDCCURP-UHFFFAOYSA-N
XLogP0.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(propan-2-yl)amino]acetic acid with MolForge

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Related Compounds

(3S)-2-[(2S)-2-amino-4-fluoro-4-methylpentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 163554512
(3S,3aS,6aR)-2-[(2S)-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 168917488
(3S,3aS,6aR)-2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 169193671
(3S,3aS,6aR)-2-[(2S)-3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 169194164
(3S,3aS,6aR)-2-[2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 169730944
(3S,3aS,6aR)-2-[2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 170166015
(3S,3aS,6aR)-2-[3-methyl-2-[(2,2,2-trifluoroacetyl)amino]butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 170166712
2-[(2S)-2-(2,2-difluoropropanoylamino)-3-methylbutanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 175933807
(5S,10S)-11-methyl-12-oxo-1,11-diazaspiro[4.7]dodecane-10-carboxylic acid
CID 134859698
N-methyl-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102891379
N-butyl-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102891753
N-propyl-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102891756

Frequently Asked Questions

What is the IUPAC name of 2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(propan-2-yl)amino]acetic acid?
The IUPAC name of 2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(propan-2-yl)amino]acetic acid (CID 102892185) is 2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(propan-2-yl)amino]acetic acid.
What is the SMILES notation for 2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(propan-2-yl)amino]acetic acid?
The canonical SMILES for 2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(propan-2-yl)amino]acetic acid is CC(C)N(CC(=O)O)C(=O)C1NCC2CCCC21.
What is the InChIKey of 2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(propan-2-yl)amino]acetic acid?
The InChIKey is CRUSLDZYDCCURP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-8(2)15(7-11(16)17)13(18)12-10-5-3-4-9(10)6-14-12/h8-10,12,14H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(propan-2-yl)amino]acetic acid?
2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(propan-2-yl)amino]acetic acid has a molecular weight of 254.33 g/mol, XLogP of 0.70, 4 rotatable bonds, 2 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-carbonyl(propan-2-yl)amino]acetic acid is sourced from PubChem (CID 102892185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).