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

C19H22N2O4 — CID 120682338

IUPAC(3aS,6aR)-2-[4-(cyclopropanecarbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(Nc1ccc(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1)C1CC1
InChIInChI=1S/C19H22N2O4/c22-16(12-3-4-12)20-15-7-5-13(6-8-15)17(23)21-10-14-2-1-9-19(14,11-21)18(24)25/h5-8,12,14H,1-4,9-11H2,(H,20,22)(H,24,25)/t14-,19+/m0/s1
InChIKeyWPYASYYGCWCNQR-IFXJQAMLSA-N
MW342.39 g/mol
LogP2.36
Rot. Bonds4

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

(3aS,6aR)-2-[4-(cyclopropanecarbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 120682338) has the molecular formula C19H22N2O4 and a molecular weight of 342.39 g/mol. Its IUPAC name is (3aS,6aR)-2-[4-(cyclopropanecarbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[4-(cyclopropanecarbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID120682338
Molecular FormulaC19H22N2O4
Molecular Weight342.39 g/mol
Exact Mass342.16
IUPAC Name(3aS,6aR)-2-[4-(cyclopropanecarbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESO=C(Nc1ccc(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1)C1CC1
InChIInChI=1S/C19H22N2O4/c22-16(12-3-4-12)20-15-7-5-13(6-8-15)17(23)21-10-14-2-1-9-19(14,11-21)18(24)25/h5-8,12,14H,1-4,9-11H2,(H,20,22)(H,24,25)/t14-,19+/m0/s1
InChIKeyWPYASYYGCWCNQR-IFXJQAMLSA-N
XLogP2.36
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aR)-2-[[3-(cyclohexanecarbonylamino)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122086285
(3aS,6aR)-2-[(4-chlorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073559
(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-[(4-cyanophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073714
(3aS,6aR)-2-(3-iodobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120684033
(3aS,6aR)-2-(1-benzoylpiperidine-3-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682365
(3aS,6aR)-2-[(3,4-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073465
(3aS,6aR)-2-(naphthalen-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073556
(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-[1-(phenylcarbamoyl)piperidine-3-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681943
(3aS,6aR)-2-[4-(oxolan-2-ylmethoxy)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682861

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[4-(cyclopropanecarbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[4-(cyclopropanecarbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 120682338) is (3aS,6aR)-2-[4-(cyclopropanecarbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[4-(cyclopropanecarbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[4-(cyclopropanecarbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is O=C(Nc1ccc(C(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1)C1CC1.
What is the InChIKey of (3aS,6aR)-2-[4-(cyclopropanecarbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is WPYASYYGCWCNQR-IFXJQAMLSA-N. The full InChI is InChI=1S/C19H22N2O4/c22-16(12-3-4-12)20-15-7-5-13(6-8-15)17(23)21-10-14-2-1-9-19(14,11-21)18(24)25/h5-8,12,14H,1-4,9-11H2,(H,20,22)(H,24,25)/t14-,19+/m0/s1.
What are the key properties of (3aS,6aR)-2-[4-(cyclopropanecarbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[4-(cyclopropanecarbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 342.39 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[4-(cyclopropanecarbonylamino)benzoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 120682338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).