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

C18H23NO6 — CID 120682438

IUPAC(3aS,6aR)-2-(2,4,5-trimethoxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOc1cc(OC)c(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1OC
InChIInChI=1S/C18H23NO6/c1-23-13-8-15(25-3)14(24-2)7-12(13)16(20)19-9-11-5-4-6-18(11,10-19)17(21)22/h7-8,11H,4-6,9-10H2,1-3H3,(H,21,22)/t11-,18+/m0/s1
InChIKeyTXHBEMUGTKWZQX-BBATYDOGSA-N
MW349.38 g/mol
LogP2.04
Rot. Bonds5

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

(3aS,6aR)-2-(2,4,5-trimethoxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120682438) has the molecular formula C18H23NO6 and a molecular weight of 349.38 g/mol. Its IUPAC name is (3aS,6aR)-2-(2,4,5-trimethoxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(2,4,5-trimethoxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120682438
Molecular FormulaC18H23NO6
Molecular Weight349.38 g/mol
Exact Mass349.15
IUPAC Name(3aS,6aR)-2-(2,4,5-trimethoxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOc1cc(OC)c(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1OC
InChIInChI=1S/C18H23NO6/c1-23-13-8-15(25-3)14(24-2)7-12(13)16(20)19-9-11-5-4-6-18(11,10-19)17(21)22/h7-8,11H,4-6,9-10H2,1-3H3,(H,21,22)/t11-,18+/m0/s1
InChIKeyTXHBEMUGTKWZQX-BBATYDOGSA-N
XLogP2.04
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.38
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3aS,6aR)-2-(5-ethoxy-4-methoxy-2-nitrobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682237
(3aS,6aR)-2-(2-bromo-5-methoxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682504
(3aS,6aR)-2-[3-(3,4-dimethoxyphenyl)propanoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682594
(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-[(4-methoxy-2,3,6-trimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122093492
(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-(5-methylpyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682254
(3aS,6aR)-2-(4-bromo-2,6-difluorobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682957
(3aS,6aR)-2-(3-fluoro-4-methylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681939
(3aS,6aR)-2-[2-(3-methoxyphenyl)sulfanylacetyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683913
(3aS,6aR)-2-[(3-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073446
(3aS,6aR)-2-(2-oxo-6-phenyl-1H-pyridine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683647

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(2,4,5-trimethoxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(2,4,5-trimethoxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120682438) is (3aS,6aR)-2-(2,4,5-trimethoxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(2,4,5-trimethoxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(2,4,5-trimethoxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is COc1cc(OC)c(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1OC.
What is the InChIKey of (3aS,6aR)-2-(2,4,5-trimethoxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is TXHBEMUGTKWZQX-BBATYDOGSA-N. The full InChI is InChI=1S/C18H23NO6/c1-23-13-8-15(25-3)14(24-2)7-12(13)16(20)19-9-11-5-4-6-18(11,10-19)17(21)22/h7-8,11H,4-6,9-10H2,1-3H3,(H,21,22)/t11-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-(2,4,5-trimethoxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(2,4,5-trimethoxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 349.38 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(2,4,5-trimethoxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120682438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).