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

C16H19N3O4 — CID 120683185

IUPAC(3aS,6aR)-2-[3-(carbamoylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESNC(=O)Nc1cccc(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1
InChIInChI=1S/C16H19N3O4/c17-15(23)18-12-5-1-3-10(7-12)13(20)19-8-11-4-2-6-16(11,9-19)14(21)22/h1,3,5,7,11H,2,4,6,8-9H2,(H,21,22)(H3,17,18,23)/t11-,16+/m0/s1
InChIKeyOSMFSSGYCGIDCT-MEDUHNTESA-N
MW317.35 g/mol
LogP1.50
Rot. Bonds3

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

(3aS,6aR)-2-[3-(carbamoylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120683185) has the molecular formula C16H19N3O4 and a molecular weight of 317.35 g/mol. Its IUPAC name is (3aS,6aR)-2-[3-(carbamoylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[3-(carbamoylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120683185
Molecular FormulaC16H19N3O4
Molecular Weight317.35 g/mol
Exact Mass317.14
IUPAC Name(3aS,6aR)-2-[3-(carbamoylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESNC(=O)Nc1cccc(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1
InChIInChI=1S/C16H19N3O4/c17-15(23)18-12-5-1-3-10(7-12)13(20)19-8-11-4-2-6-16(11,9-19)14(21)22/h1,3,5,7,11H,2,4,6,8-9H2,(H,21,22)(H3,17,18,23)/t11-,16+/m0/s1
InChIKeyOSMFSSGYCGIDCT-MEDUHNTESA-N
XLogP1.50
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aR)-2-[3-(pyridine-3-carbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683411
(3aS,6aR)-2-[3-(furan-2-carbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683754
(3aS,6aR)-2-(3-iodobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120684033
(3aS,6aR)-2-[(3-methoxycarbonylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122076112
(3aS,6aR)-2-(3-methylsulfonylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682004
(3aS,6aR)-2-(3-pyridin-4-yloxybenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682107
(3aS,6aR)-2-[4-(cyclopropanecarbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682338
(3aS,6aR)-2-[3-(1,2,4-triazol-1-yl)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683858
(3aS,6aR)-2-(2,3-dihydro-1,4-benzodioxine-6-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683811
(3aS,6aR)-2-(3-fluoro-4-methylbenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681939
(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

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[3-(carbamoylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[3-(carbamoylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120683185) is (3aS,6aR)-2-[3-(carbamoylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[3-(carbamoylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[3-(carbamoylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is NC(=O)Nc1cccc(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)c1.
What is the InChIKey of (3aS,6aR)-2-[3-(carbamoylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is OSMFSSGYCGIDCT-MEDUHNTESA-N. The full InChI is InChI=1S/C16H19N3O4/c17-15(23)18-12-5-1-3-10(7-12)13(20)19-8-11-4-2-6-16(11,9-19)14(21)22/h1,3,5,7,11H,2,4,6,8-9H2,(H,21,22)(H3,17,18,23)/t11-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-[3-(carbamoylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[3-(carbamoylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 317.35 g/mol, XLogP of 1.50, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[3-(carbamoylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120683185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).