(3aS,6aR)-2-[(2-methylcyclopropyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

C13H21NO2 — CID 122045067

IUPAC(3aS,6aR)-2-[(2-methylcyclopropyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC1CC1CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C13H21NO2/c1-9-5-10(9)6-14-7-11-3-2-4-13(11,8-14)12(15)16/h9-11H,2-8H2,1H3,(H,15,16)/t9?,10?,11-,13+/m0/s1
InChIKeyXPKDIVGAVQQGJP-TWHWIZHFSA-N
MW223.32 g/mol
LogP1.83
Rot. Bonds3

About (3aS,6aR)-2-[(2-methylcyclopropyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid

(3aS,6aR)-2-[(2-methylcyclopropyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122045067) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (3aS,6aR)-2-[(2-methylcyclopropyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(2-methylcyclopropyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122045067
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(3aS,6aR)-2-[(2-methylcyclopropyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCC1CC1CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C13H21NO2/c1-9-5-10(9)6-14-7-11-3-2-4-13(11,8-14)12(15)16/h9-11H,2-8H2,1H3,(H,15,16)/t9?,10?,11-,13+/m0/s1
InChIKeyXPKDIVGAVQQGJP-TWHWIZHFSA-N
XLogP1.83
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3aS,6aR)-2-(cyclopentylmethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680123
(3aS,6aR)-2-(3,3-dimethylbutyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045045
(3aS,6aR)-2-[2-(2-methylcyclohexyl)oxyethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681090
(3aS,6aR)-2-(3,3-dimethylpentyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680983
(3aS,6aR)-2-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680249
(3aS,6aR)-2-(3-propan-2-yloxypropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120679907
(3aS,6aR)-2-[2-(butylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680408
(3aS,6aR)-2-[2-(cyclooctylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680563
(3aS,6aR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045076
(3aS,6aR)-2-[2-(cycloheptylamino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681380
(3aS,6aR)-2-[[4-(methylcarbamoyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680822
(3aS,6aR)-2-(2-benzyl-3-phenylpropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045156

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(2-methylcyclopropyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(2-methylcyclopropyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122045067) is (3aS,6aR)-2-[(2-methylcyclopropyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(2-methylcyclopropyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(2-methylcyclopropyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CC1CC1CN1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[(2-methylcyclopropyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is XPKDIVGAVQQGJP-TWHWIZHFSA-N. The full InChI is InChI=1S/C13H21NO2/c1-9-5-10(9)6-14-7-11-3-2-4-13(11,8-14)12(15)16/h9-11H,2-8H2,1H3,(H,15,16)/t9?,10?,11-,13+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(2-methylcyclopropyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(2-methylcyclopropyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 223.32 g/mol, XLogP of 1.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(2-methylcyclopropyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122045067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).