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

C16H17N3O3 — CID 122073714

IUPAC(3aS,6aR)-2-[(4-cyanophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESN#Cc1ccc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1
InChIInChI=1S/C16H17N3O3/c17-8-11-3-5-13(6-4-11)18-15(22)19-9-12-2-1-7-16(12,10-19)14(20)21/h3-6,12H,1-2,7,9-10H2,(H,18,22)(H,20,21)/t12-,16+/m0/s1
InChIKeyBKPOWQXIICWDQT-BLLLJJGKSA-N
MW299.33 g/mol
LogP2.28
Rot. Bonds2

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

(3aS,6aR)-2-[(4-cyanophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122073714) has the molecular formula C16H17N3O3 and a molecular weight of 299.33 g/mol. Its IUPAC name is (3aS,6aR)-2-[(4-cyanophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-[(4-cyanophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122073714
Molecular FormulaC16H17N3O3
Molecular Weight299.33 g/mol
Exact Mass299.13
IUPAC Name(3aS,6aR)-2-[(4-cyanophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESN#Cc1ccc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1
InChIInChI=1S/C16H17N3O3/c17-8-11-3-5-13(6-4-11)18-15(22)19-9-12-2-1-7-16(12,10-19)14(20)21/h3-6,12H,1-2,7,9-10H2,(H,18,22)(H,20,21)/t12-,16+/m0/s1
InChIKeyBKPOWQXIICWDQT-BLLLJJGKSA-N
XLogP2.28
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,6aR)-2-[[3-(4-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122079495
(3aS,6aR)-2-[(4-chlorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073559
(3aS,6aR)-2-[(3-bromo-4-cyanophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122093247
(3aS,6aR)-2-[[4-(2-cyanophenoxy)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122077650
(3aS,6aR)-2-(naphthalen-2-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073556
(3aS,6aR)-2-[(3,4-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073465
(3aS,6aR)-2-(pyridazin-4-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122095165
(3aS,6aR)-2-[[4-(1,3-oxazol-2-yl)phenyl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122088390
(3aS,6aR)-2-[(3,5-dimethylphenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122073777
(3aS,6aR)-2-[(3,5-difluorophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122075019
(3aS,6aR)-2-[[1-(phenylcarbamoyl)pyrrolidin-3-yl]carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122013625
(3aS,6aR)-2-(1-benzofuran-6-ylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122094519

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[(4-cyanophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-[(4-cyanophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122073714) is (3aS,6aR)-2-[(4-cyanophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-[(4-cyanophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-[(4-cyanophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is N#Cc1ccc(NC(=O)N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)cc1.
What is the InChIKey of (3aS,6aR)-2-[(4-cyanophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is BKPOWQXIICWDQT-BLLLJJGKSA-N. The full InChI is InChI=1S/C16H17N3O3/c17-8-11-3-5-13(6-4-11)18-15(22)19-9-12-2-1-7-16(12,10-19)14(20)21/h3-6,12H,1-2,7,9-10H2,(H,18,22)(H,20,21)/t12-,16+/m0/s1.
What are the key properties of (3aS,6aR)-2-[(4-cyanophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-[(4-cyanophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of 2.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[(4-cyanophenyl)carbamoyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122073714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).