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

C18H18ClN3O4 — CID 122091793

IUPAC(3aS,6aR)-2-[[5-(3-chlorophenyl)-1,2-oxazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(Nc1cc(-c2cccc(Cl)c2)on1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H18ClN3O4/c19-13-5-1-3-11(7-13)14-8-15(21-26-14)20-17(25)22-9-12-4-2-6-18(12,10-22)16(23)24/h1,3,5,7-8,12H,2,4,6,9-10H2,(H,23,24)(H,20,21,25)/t12-,18+/m0/s1
InChIKeyATGITCPLTHYHNO-KPZWWZAWSA-N
MW375.81 g/mol
LogP3.71
Rot. Bonds3

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

(3aS,6aR)-2-[[5-(3-chlorophenyl)-1,2-oxazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122091793) has the molecular formula C18H18ClN3O4 and a molecular weight of 375.81 g/mol. Its IUPAC name is (3aS,6aR)-2-[[5-(3-chlorophenyl)-1,2-oxazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[[5-(3-chlorophenyl)-1,2-oxazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122091793
Molecular FormulaC18H18ClN3O4
Molecular Weight375.81 g/mol
Exact Mass375.10
IUPAC Name(3aS,6aR)-2-[[5-(3-chlorophenyl)-1,2-oxazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(Nc1cc(-c2cccc(Cl)c2)on1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1
InChIInChI=1S/C18H18ClN3O4/c19-13-5-1-3-11(7-13)14-8-15(21-26-14)20-17(25)22-9-12-4-2-6-18(12,10-22)16(23)24/h1,3,5,7-8,12H,2,4,6,9-10H2,(H,23,24)(H,20,21,25)/t12-,18+/m0/s1
InChIKeyATGITCPLTHYHNO-KPZWWZAWSA-N
XLogP3.71
TPSA95.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.81
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

(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
N-[5-(3-chlorophenyl)-1,2-oxazol-3-yl]-3-(hydroxymethyl)pyrrolidine-1-carboxamide
CID 122139522
(3aS,6aR)-2-[(4-chlorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073559
(3aS,6aR)-2-(5-pyridin-3-yl-1,2-oxazole-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682919
(3aS,6aR)-2-[[1-(3-chlorophenyl)-2-methoxyethyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122014618
(3aS,6aR)-2-[2-(3-chlorophenyl)cyclopropanecarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682063
(3aS,6aR)-2-(naphthalen-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073556
(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-[[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-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086285
(3aS,6aR)-2-[(3-methoxyphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073446
(3aS,6aR)-2-[[3-(furan-3-carbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122078445

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[[5-(3-chlorophenyl)-1,2-oxazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (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) is (3aS,6aR)-2-[[5-(3-chlorophenyl)-1,2-oxazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[[5-(3-chlorophenyl)-1,2-oxazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[[5-(3-chlorophenyl)-1,2-oxazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(Nc1cc(-c2cccc(Cl)c2)on1)N1C[C@@H]2CCC[C@@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aR)-2-[[5-(3-chlorophenyl)-1,2-oxazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is ATGITCPLTHYHNO-KPZWWZAWSA-N. The full InChI is InChI=1S/C18H18ClN3O4/c19-13-5-1-3-11(7-13)14-8-15(21-26-14)20-17(25)22-9-12-4-2-6-18(12,10-22)16(23)24/h1,3,5,7-8,12H,2,4,6,9-10H2,(H,23,24)(H,20,21,25)/t12-,18+/m0/s1.
What are the key properties of (3aS,6aR)-2-[[5-(3-chlorophenyl)-1,2-oxazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[[5-(3-chlorophenyl)-1,2-oxazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 375.81 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[[5-(3-chlorophenyl)-1,2-oxazol-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122091793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).