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

C19H26N2O4 — CID 122093492

IUPAC(3aS,6aR)-2-[(4-methoxy-2,3,6-trimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOc1cc(C)c(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c(C)c1C
InChIInChI=1S/C19H26N2O4/c1-11-8-15(25-4)12(2)13(3)16(11)20-18(24)21-9-14-6-5-7-19(14,10-21)17(22)23/h8,14H,5-7,9-10H2,1-4H3,(H,20,24)(H,22,23)/t14-,19+/m0/s1
InChIKeyBNAONMQAZHGZKC-IFXJQAMLSA-N
MW346.43 g/mol
LogP3.34
Rot. Bonds3

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

(3aS,6aR)-2-[(4-methoxy-2,3,6-trimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122093492) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is (3aS,6aR)-2-[(4-methoxy-2,3,6-trimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(4-methoxy-2,3,6-trimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122093492
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name(3aS,6aR)-2-[(4-methoxy-2,3,6-trimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOc1cc(C)c(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c(C)c1C
InChIInChI=1S/C19H26N2O4/c1-11-8-15(25-4)12(2)13(3)16(11)20-18(24)21-9-14-6-5-7-19(14,10-21)17(22)23/h8,14H,5-7,9-10H2,1-4H3,(H,20,24)(H,22,23)/t14-,19+/m0/s1
InChIKeyBNAONMQAZHGZKC-IFXJQAMLSA-N
XLogP3.34
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-[(4-methoxy-2,3,6-trimethylphenyl)carbamoyl]-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-methoxy-5-methylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073804
(3aS,6aR)-2-[(3,4-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073465
(3aS,6aR)-2-[(4-carbamoyl-2-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122095144
(3aS,6aR)-2-[(3,5-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073777
(3aS,6aR)-2-[(3-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073446
(3aS,6aR)-2-[(3-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122076112
(3aS,6aR)-2-[(3-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122093388
(3aS,6aR)-2-(2,4,5-trimethoxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682438
(3aS,6aR)-2-[(2-fluoro-5-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086530
(3aS,6aR)-2-[(2-bromo-5-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122078574
(3aS,6aR)-2-[(3,5-difluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075019
(3aS,6aR)-2-[(3-methyl-4-nitrophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122088998

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(4-methoxy-2,3,6-trimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(4-methoxy-2,3,6-trimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122093492) is (3aS,6aR)-2-[(4-methoxy-2,3,6-trimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(4-methoxy-2,3,6-trimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(4-methoxy-2,3,6-trimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is COc1cc(C)c(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c(C)c1C.
What is the InChIKey of (3aS,6aR)-2-[(4-methoxy-2,3,6-trimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is BNAONMQAZHGZKC-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-11-8-15(25-4)12(2)13(3)16(11)20-18(24)21-9-14-6-5-7-19(14,10-21)17(22)23/h8,14H,5-7,9-10H2,1-4H3,(H,20,24)(H,22,23)/t14-,19+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(4-methoxy-2,3,6-trimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(4-methoxy-2,3,6-trimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 346.43 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(4-methoxy-2,3,6-trimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122093492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).