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

C18H24N2O4 — CID 120680192

IUPAC(3aS,6aR)-2-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOc1ccc(NC(=O)C(C)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1
InChIInChI=1S/C18H24N2O4/c1-12(16(21)19-14-5-7-15(24-2)8-6-14)20-10-13-4-3-9-18(13,11-20)17(22)23/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,19,21)(H,22,23)/t12?,13-,18+/m0/s1
InChIKeyKLIKFPKGVOSTLW-QLYHWAPBSA-N
MW332.40 g/mol
LogP2.21
Rot. Bonds5

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

(3aS,6aR)-2-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120680192) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (3aS,6aR)-2-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120680192
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(3aS,6aR)-2-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOc1ccc(NC(=O)C(C)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1
InChIInChI=1S/C18H24N2O4/c1-12(16(21)19-14-5-7-15(24-2)8-6-14)20-10-13-4-3-9-18(13,11-20)17(22)23/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,19,21)(H,22,23)/t12?,13-,18+/m0/s1
InChIKeyKLIKFPKGVOSTLW-QLYHWAPBSA-N
XLogP2.21
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[1-(4-bromoanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680955
(3aS,6aR)-2-[1-(3-acetylanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680802
(3aS,6aR)-2-[1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680160
(3aS,6aR)-2-[1-(2,6-difluoroanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680055
(3aS,6aR)-2-[1-oxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680093
(3aS,6aR)-2-[1-oxo-1-(2-phenylanilino)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680739
(3aS,6aR)-2-[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680425
(2S)-N-(4-methoxyphenyl)-2-[(3S)-3-methylpiperidin-1-yl]propanamide
CID 9275474
(3aS,6aR)-2-[1-oxo-1-(1-phenylbutylamino)propan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120680019
2-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(4-methoxyphenyl)propanamide
CID 120776022
(3aS,6aR)-2-[1-[methyl(propan-2-yl)amino]-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680373
(3aS,6aR)-2-[(3-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073446

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120680192) is (3aS,6aR)-2-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is COc1ccc(NC(=O)C(C)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1.
What is the InChIKey of (3aS,6aR)-2-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is KLIKFPKGVOSTLW-QLYHWAPBSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-12(16(21)19-14-5-7-15(24-2)8-6-14)20-10-13-4-3-9-18(13,11-20)17(22)23/h5-8,12-13H,3-4,9-11H2,1-2H3,(H,19,21)(H,22,23)/t12?,13-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 2.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[1-(4-methoxyanilino)-1-oxopropan-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120680192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).