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

C17H19ClN2O5 — CID 122087809

IUPAC(3aS,6aR)-2-[(4-chloro-2-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H19ClN2O5/c1-25-14(21)12-7-11(18)4-5-13(12)19-16(24)20-8-10-3-2-6-17(10,9-20)15(22)23/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,19,24)(H,22,23)/t10-,17+/m0/s1
InChIKeyHDKXNPPLMLYCSM-DYZYQPBXSA-N
MW366.80 g/mol
LogP2.85
Rot. Bonds3

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

(3aS,6aR)-2-[(4-chloro-2-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122087809) has the molecular formula C17H19ClN2O5 and a molecular weight of 366.80 g/mol. Its IUPAC name is (3aS,6aR)-2-[(4-chloro-2-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(4-chloro-2-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122087809
Molecular FormulaC17H19ClN2O5
Molecular Weight366.80 g/mol
Exact Mass366.10
IUPAC Name(3aS,6aR)-2-[(4-chloro-2-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESCOC(=O)c1cc(Cl)ccc1NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C17H19ClN2O5/c1-25-14(21)12-7-11(18)4-5-13(12)19-16(24)20-8-10-3-2-6-17(10,9-20)15(22)23/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,19,24)(H,22,23)/t10-,17+/m0/s1
InChIKeyHDKXNPPLMLYCSM-DYZYQPBXSA-N
XLogP2.85
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS,6aR)-2-[(6-methoxycarbonyl-1,3-benzodioxol-5-yl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122091486
(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-[(4-chlorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073559
(3aS,6aR)-2-[(3-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122076112
(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-[(2-bromo-4-methylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073890
(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-[[2-methyl-4-(propan-2-ylcarbamoyl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122077443
(3aS,6aR)-2-[(3-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073446
(3aS,6aR)-2-[(2-methylsulfanylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073833
(3aS,6aR)-2-[(2-ethoxy-4-fluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122076626
(3aS,6aR)-2-[(2-bromophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073423

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(4-chloro-2-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(4-chloro-2-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122087809) is (3aS,6aR)-2-[(4-chloro-2-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(4-chloro-2-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(4-chloro-2-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is COC(=O)c1cc(Cl)ccc1NC(=O)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[(4-chloro-2-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is HDKXNPPLMLYCSM-DYZYQPBXSA-N. The full InChI is InChI=1S/C17H19ClN2O5/c1-25-14(21)12-7-11(18)4-5-13(12)19-16(24)20-8-10-3-2-6-17(10,9-20)15(22)23/h4-5,7,10H,2-3,6,8-9H2,1H3,(H,19,24)(H,22,23)/t10-,17+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(4-chloro-2-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(4-chloro-2-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 366.80 g/mol, XLogP of 2.85, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(4-chloro-2-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122087809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).