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

C14H22N2O3 — CID 102892181

IUPAC2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C(=O)C1NCC2CCCC21
InChIInChI=1S/C14H22N2O3/c17-12(18)8-16(7-9-4-5-9)14(19)13-11-3-1-2-10(11)6-15-13/h9-11,13,15H,1-8H2,(H,17,18)
InChIKeyTXLDIRILRJKOTB-UHFFFAOYSA-N
MW266.34 g/mol
LogP0.70
Rot. Bonds5

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

2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(cyclopropylmethyl)amino]acetic acid (PubChem CID 102892181) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(cyclopropylmethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(cyclopropylmethyl)amino]acetic acid
PubChem CID102892181
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(cyclopropylmethyl)amino]acetic acid
SMILESO=C(O)CN(CC1CC1)C(=O)C1NCC2CCCC21
InChIInChI=1S/C14H22N2O3/c17-12(18)8-16(7-9-4-5-9)14(19)13-11-3-1-2-10(11)6-15-13/h9-11,13,15H,1-8H2,(H,17,18)
InChIKeyTXLDIRILRJKOTB-UHFFFAOYSA-N
XLogP0.70
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
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(cyclopropylmethyl)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)-3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 169194055
(3S,3aS,6aR)-2-[3-cyclopropyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 170167578
N-(2-hydroxyethyl)-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102891945
N-cyclopropyl-N-(2,2,2-trifluoroethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 102892789
2-[1,2,3,3a,4,5,6,6a-Octahydrocyclopenta[c]pyrrole-3-carbonyl(2,2,2-trifluoroethyl)amino]acetic acid
CID 102893318
2-(1,2,3,3a,4,5,6,6a-Octahydrocyclopenta[c]pyrrole-3-carbonylamino)-3,3,3-trifluoro-2-methylpropanoic acid
CID 102893346
2-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895435
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carboxamide
CID 107479429
(3S,3aS,6aR)-2-[(2R)-3-fluoro-3-methyl-2-(methylamino)butanoyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 166537666
(3S,3aS,6aR)-2-acetyl-N-tert-butyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxamide
CID 68240508
(2S,3aS,6aS)-2-carbamoyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylic acid
CID 68573634

Frequently Asked Questions

What is the IUPAC name of 2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(cyclopropylmethyl)amino]acetic acid?
The IUPAC name of 2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(cyclopropylmethyl)amino]acetic acid (CID 102892181) is 2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(cyclopropylmethyl)amino]acetic acid.
What is the SMILES notation for 2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(cyclopropylmethyl)amino]acetic acid?
The canonical SMILES for 2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(cyclopropylmethyl)amino]acetic acid is O=C(O)CN(CC1CC1)C(=O)C1NCC2CCCC21.
What is the InChIKey of 2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(cyclopropylmethyl)amino]acetic acid?
The InChIKey is TXLDIRILRJKOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c17-12(18)8-16(7-9-4-5-9)14(19)13-11-3-1-2-10(11)6-15-13/h9-11,13,15H,1-8H2,(H,17,18).
What are the key properties of 2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(cyclopropylmethyl)amino]acetic acid?
2-[1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-3-carbonyl(cyclopropylmethyl)amino]acetic acid has a molecular weight of 266.34 g/mol, XLogP of 0.70, 5 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(cyclopropylmethyl)amino]acetic acid is sourced from PubChem (CID 102892181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).