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

C21H31NO4 — CID 122045074

IUPAC(3aS,6aR)-2-[(4-butoxy-3-ethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCCCOc1ccc(CN2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1OCC
InChIInChI=1S/C21H31NO4/c1-3-5-11-26-18-9-8-16(12-19(18)25-4-2)13-22-14-17-7-6-10-21(17,15-22)20(23)24/h8-9,12,17H,3-7,10-11,13-15H2,1-2H3,(H,23,24)/t17-,21+/m0/s1
InChIKeyZMUBVFLIWVAFTC-LAUBAEHRSA-N
MW361.48 g/mol
LogP3.95
Rot. Bonds9

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

(3aS,6aR)-2-[(4-butoxy-3-ethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122045074) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is (3aS,6aR)-2-[(4-butoxy-3-ethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(4-butoxy-3-ethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122045074
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name(3aS,6aR)-2-[(4-butoxy-3-ethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCCCCOc1ccc(CN2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1OCC
InChIInChI=1S/C21H31NO4/c1-3-5-11-26-18-9-8-16(12-19(18)25-4-2)13-22-14-17-7-6-10-21(17,15-22)20(23)24/h8-9,12,17H,3-7,10-11,13-15H2,1-2H3,(H,23,24)/t17-,21+/m0/s1
InChIKeyZMUBVFLIWVAFTC-LAUBAEHRSA-N
XLogP3.95
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3aS,6aR)-2-[(4-butoxy-3-ethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6aR)-2-[(2-butoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045036
(3aS,6aR)-2-[(4-methoxy-3-phenylmethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045023
(3aS,6aR)-2-[[3-methoxy-4-(pyridin-4-ylmethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045260
(3aS,6aR)-2-[[4-(2-methoxyethoxy)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045354
1-[(4-butoxy-3-ethoxyphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 122036354
(3aS,6aR)-2-[[4-methoxy-3-(trifluoromethylsulfanyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120679926
(3aS,6aR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045076
(3aS,6aR)-2-[[4-(3,5-dimethylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045388
(3aR,7aR)-2-[[4-ethoxy-3-(hydroxymethyl)phenyl]methyl]-1,3,3a,4,6,7-hexahydropyrano[3,4-c]pyrrole-7a-carboxylic acid
CID 137340453
(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-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680098
(3aS,6aR)-2-[[3-(4-methylphenyl)phenyl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122044908

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(4-butoxy-3-ethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(4-butoxy-3-ethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122045074) is (3aS,6aR)-2-[(4-butoxy-3-ethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(4-butoxy-3-ethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(4-butoxy-3-ethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is CCCCOc1ccc(CN2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1OCC.
What is the InChIKey of (3aS,6aR)-2-[(4-butoxy-3-ethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is ZMUBVFLIWVAFTC-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H31NO4/c1-3-5-11-26-18-9-8-16(12-19(18)25-4-2)13-22-14-17-7-6-10-21(17,15-22)20(23)24/h8-9,12,17H,3-7,10-11,13-15H2,1-2H3,(H,23,24)/t17-,21+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(4-butoxy-3-ethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(4-butoxy-3-ethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 361.48 g/mol, XLogP of 3.95, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(4-butoxy-3-ethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122045074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).