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

C18H23ClN2O4 — CID 122014618

IUPAC(3aS,6aR)-2-[[1-(3-chlorophenyl)-2-methoxyethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOCC(NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)c1cccc(Cl)c1
InChIInChI=1S/C18H23ClN2O4/c1-25-10-15(12-4-2-6-14(19)8-12)20-17(24)21-9-13-5-3-7-18(13,11-21)16(22)23/h2,4,6,8,13,15H,3,5,7,9-11H2,1H3,(H,20,24)(H,22,23)/t13-,15?,18+/m0/s1
InChIKeyKKZWXSFINFAABZ-PLXAZLAVSA-N
MW366.85 g/mol
LogP2.92
Rot. Bonds5

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

(3aS,6aR)-2-[[1-(3-chlorophenyl)-2-methoxyethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122014618) has the molecular formula C18H23ClN2O4 and a molecular weight of 366.85 g/mol. Its IUPAC name is (3aS,6aR)-2-[[1-(3-chlorophenyl)-2-methoxyethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[1-(3-chlorophenyl)-2-methoxyethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122014618
Molecular FormulaC18H23ClN2O4
Molecular Weight366.85 g/mol
Exact Mass366.13
IUPAC Name(3aS,6aR)-2-[[1-(3-chlorophenyl)-2-methoxyethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOCC(NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)c1cccc(Cl)c1
InChIInChI=1S/C18H23ClN2O4/c1-25-10-15(12-4-2-6-14(19)8-12)20-17(24)21-9-13-5-3-7-18(13,11-21)16(22)23/h2,4,6,8,13,15H,3,5,7,9-11H2,1H3,(H,20,24)(H,22,23)/t13-,15?,18+/m0/s1
InChIKeyKKZWXSFINFAABZ-PLXAZLAVSA-N
XLogP2.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3aS,6aR)-2-[[1-(3-chlorophenyl)-2-methoxyethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-[(2-methoxy-1-phenylethyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122000272
(3aR,6aR)-2-N-(2-methoxy-1-phenylethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxamide
CID 138022708
(3aS,6aR)-2-(1-methoxybutan-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122003092
(3aS,6aR)-2-[[1-(4-chlorophenyl)-1-methoxypropan-2-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122002857
(3aS,6aR)-2-[[2-(2-oxo-1-pyridinyl)-1-phenylethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013498
(3aS,6aR)-2-[(3-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073446
(3aS,6aR)-2-[(4-chloro-2-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122087809
(3aS,6aR)-2-[[5-(3-chlorophenyl)-1,2-oxazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122091793
(3aS,6aR)-2-[[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122089077
(3aS,6aR)-2-[(3-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122076112
(3aS,6aR)-2-[[1-(3-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122005442
(3aS,6aR)-2-[(4-chlorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073559

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[1-(3-chlorophenyl)-2-methoxyethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[[1-(3-chlorophenyl)-2-methoxyethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122014618) is (3aS,6aR)-2-[[1-(3-chlorophenyl)-2-methoxyethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[1-(3-chlorophenyl)-2-methoxyethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[1-(3-chlorophenyl)-2-methoxyethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is COCC(NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1)c1cccc(Cl)c1.
What is the InChIKey of (3aS,6aR)-2-[[1-(3-chlorophenyl)-2-methoxyethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is KKZWXSFINFAABZ-PLXAZLAVSA-N. The full InChI is InChI=1S/C18H23ClN2O4/c1-25-10-15(12-4-2-6-14(19)8-12)20-17(24)21-9-13-5-3-7-18(13,11-21)16(22)23/h2,4,6,8,13,15H,3,5,7,9-11H2,1H3,(H,20,24)(H,22,23)/t13-,15?,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[1-(3-chlorophenyl)-2-methoxyethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[1-(3-chlorophenyl)-2-methoxyethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 366.85 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[1-(3-chlorophenyl)-2-methoxyethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122014618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).