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

C13H22N2O3 — CID 102892105

IUPAC2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C1NCC2CCCC21)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-7(2)10(13(17)18)15-12(16)11-9-5-3-4-8(9)6-14-11/h7-11,14H,3-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDRCMIFYHSUQZDU-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.60
Rot. Bonds4

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

2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-3-methylbutanoic acid (PubChem CID 102892105) 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-carbonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-3-methylbutanoic acid
PubChem CID102892105
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Name2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C1NCC2CCCC21)C(=O)O
InChIInChI=1S/C13H22N2O3/c1-7(2)10(13(17)18)15-12(16)11-9-5-3-4-8(9)6-14-11/h7-11,14H,3-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyDRCMIFYHSUQZDU-UHFFFAOYSA-N
XLogP0.60
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-3-methylbutanoic 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-[(2S,3R)-2-amino-3-methylpentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 169716187
(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-[(2S)-2-amino-3-ethylpentanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 169732437
(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
2-[1,2,3,3a,4,5,6,6a-Octahydrocyclopenta[c]pyrrole-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 102893318

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-3-methylbutanoic acid?
The IUPAC name of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-3-methylbutanoic acid (CID 102892105) is 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-3-methylbutanoic acid?
The canonical SMILES for 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-3-methylbutanoic acid is CC(C)C(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)-3-methylbutanoic acid?
The InChIKey is DRCMIFYHSUQZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-7(2)10(13(17)18)15-12(16)11-9-5-3-4-8(9)6-14-11/h7-11,14H,3-6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-3-methylbutanoic acid?
2-(1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonylamino)-3-methylbutanoic acid has a molecular weight of 254.33 g/mol, XLogP of 0.60, 4 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)-3-methylbutanoic acid is sourced from PubChem (CID 102892105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).