(3aR,6aS)-2-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid

C18H25NO4 — CID 166273181

IUPAC(3aR,6aS)-2-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
SMILESCOc1cc(C)c(CN2C[C@H]3CC(C(=O)O)C[C@H]3C2)cc1OC
InChIInChI=1S/C18H25NO4/c1-11-4-16(22-2)17(23-3)7-13(11)8-19-9-14-5-12(18(20)21)6-15(14)10-19/h4,7,12,14-15H,5-6,8-10H2,1-3H3,(H,20,21)/t12?,14-,15+
InChIKeyQAFZQIIWDPPHMF-LQDVMPOASA-N
MW319.40 g/mol
LogP2.55
Rot. Bonds5

About (3aR,6aS)-2-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid

(3aR,6aS)-2-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid (PubChem CID 166273181) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (3aR,6aS)-2-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aS)-2-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
PubChem CID166273181
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(3aR,6aS)-2-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid
SMILESCOc1cc(C)c(CN2C[C@H]3CC(C(=O)O)C[C@H]3C2)cc1OC
InChIInChI=1S/C18H25NO4/c1-11-4-16(22-2)17(23-3)7-13(11)8-19-9-14-5-12(18(20)21)6-15(14)10-19/h4,7,12,14-15H,5-6,8-10H2,1-3H3,(H,20,21)/t12?,14-,15+
InChIKeyQAFZQIIWDPPHMF-LQDVMPOASA-N
XLogP2.55
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aS)-2-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-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

(3R,4R)-4-hydroxy-1-[(4-methoxy-2-methyl-5-propan-2-ylphenyl)methyl]piperidine-3-carboxylic acid
CID 164690165
[1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-yl]methanol
CID 62371929
(3S)-1-[(4,5-dimethoxy-2-methylphenyl)methyl]pyrrolidin-3-amine
CID 115302519
2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-phenylacetamide
CID 8719420
3-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 156607681
2-chloro-1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 4962199
1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 8829362
4-[(4,5-dimethoxy-2-methylphenyl)methyl-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120690580
1-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-2-(2-methylmorpholin-4-yl)ethanone
CID 24580217
2-(4,5-dimethoxy-2-methylphenyl)acetyl chloride
CID 91113458
2-[(2,5-dimethoxy-4-methylphenyl)methyl]cyclopropane-1-carboxylic acid
CID 116927040
(2S)-2-[4-[(4,5-dimethoxy-2-methylphenyl)methyl]piperazin-1-yl]-N-phenylpropanamide
CID 30620929

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-2-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid?
The IUPAC name of (3aR,6aS)-2-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid (CID 166273181) is (3aR,6aS)-2-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid.
What is the SMILES notation for (3aR,6aS)-2-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid?
The canonical SMILES for (3aR,6aS)-2-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid is COc1cc(C)c(CN2C[C@H]3CC(C(=O)O)C[C@H]3C2)cc1OC.
What is the InChIKey of (3aR,6aS)-2-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid?
The InChIKey is QAFZQIIWDPPHMF-LQDVMPOASA-N. The full InChI is InChI=1S/C18H25NO4/c1-11-4-16(22-2)17(23-3)7-13(11)8-19-9-14-5-12(18(20)21)6-15(14)10-19/h4,7,12,14-15H,5-6,8-10H2,1-3H3,(H,20,21)/t12?,14-,15+.
What are the key properties of (3aR,6aS)-2-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid?
(3aR,6aS)-2-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-2-[(4,5-dimethoxy-2-methylphenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 166273181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).