2-(4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

C15H16N2O2 — CID 102892336

IUPAC2-(4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESN#Cc1ccc(N2CC3CCCC3C2C(=O)O)cc1
InChIInChI=1S/C15H16N2O2/c16-8-10-4-6-12(7-5-10)17-9-11-2-1-3-13(11)14(17)15(18)19/h4-7,11,13-14H,1-3,9H2,(H,18,19)
InChIKeyUSBYRDMZUGQQIN-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.25
Rot. Bonds2

About 2-(4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid

2-(4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (PubChem CID 102892336) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-(4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name2-(4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
PubChem CID102892336
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name2-(4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
SMILESN#Cc1ccc(N2CC3CCCC3C2C(=O)O)cc1
InChIInChI=1S/C15H16N2O2/c16-8-10-4-6-12(7-5-10)17-9-11-2-1-3-13(11)14(17)15(18)19/h4-7,11,13-14H,1-3,9H2,(H,18,19)
InChIKeyUSBYRDMZUGQQIN-UHFFFAOYSA-N
XLogP2.25
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-(4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid with MolForge

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Related Compounds

2-(3-bromo-4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 107275670
2-(3-cyano-4-methyl-2-pyridinyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891961
1-(4-cyanophenyl)azocane-2-carboxylic acid
CID 114239766
4-[(1R,5S)-9-hydroxy-3-azabicyclo[3.3.1]nonan-3-yl]benzonitrile
CID 124606731
2-(2-carbamoylphenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892432
2-[(3-cyano-4-fluorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 107882976
2-(4-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 170549447
2-(2-chloro-4-nitrophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102891990
4-(2-cyclopentylpyrrolidin-1-yl)benzonitrile
CID 61064051
2-[6-(trifluoromethyl)pyridazin-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892389
2-(2,1-benzothiazol-3-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102892292
4-(2-azabicyclo[4.1.0]heptan-2-yl)benzonitrile
CID 117045339

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The IUPAC name of 2-(4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid (CID 102892336) is 2-(4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid.
What is the SMILES notation for 2-(4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The canonical SMILES for 2-(4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is N#Cc1ccc(N2CC3CCCC3C2C(=O)O)cc1.
What is the InChIKey of 2-(4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
The InChIKey is USBYRDMZUGQQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c16-8-10-4-6-12(7-5-10)17-9-11-2-1-3-13(11)14(17)15(18)19/h4-7,11,13-14H,1-3,9H2,(H,18,19).
What are the key properties of 2-(4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid?
2-(4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid has a molecular weight of 256.30 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-cyanophenyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid is sourced from PubChem (CID 102892336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).