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

C14H15N3O2 — CID 122063123

IUPAC(3aS,6aR)-2-(2-cyano-4-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESN#Cc1cc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)ccn1
InChIInChI=1S/C14H15N3O2/c15-7-11-6-12(3-5-16-11)17-8-10-2-1-4-14(10,9-17)13(18)19/h3,5-6,10H,1-2,4,8-9H2,(H,18,19)/t10-,14+/m0/s1
InChIKeyFQDHUWGSDBPNGJ-IINYFYTJSA-N
MW257.29 g/mol
LogP1.64
Rot. Bonds2

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

(3aS,6aR)-2-(2-cyano-4-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (PubChem CID 122063123) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is (3aS,6aR)-2-(2-cyano-4-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-(2-cyano-4-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
PubChem CID122063123
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name(3aS,6aR)-2-(2-cyano-4-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
SMILESN#Cc1cc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)ccn1
InChIInChI=1S/C14H15N3O2/c15-7-11-6-12(3-5-16-11)17-8-10-2-1-4-14(10,9-17)13(18)19/h3,5-6,10H,1-2,4,8-9H2,(H,18,19)/t10-,14+/m0/s1
InChIKeyFQDHUWGSDBPNGJ-IINYFYTJSA-N
XLogP1.64
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aR)-2-(2-cyano-4-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid with MolForge

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Related Compounds

(3aS,6aR)-2-(2-bromo-4-cyanophenyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063453
(3aS,6aR)-2-(4-methoxypyrimidin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063579
1-(2-cyano-4-pyridinyl)-3-ethylpiperidine-3-carboxylic acid
CID 63136435
(3aS,6aR)-2-[4-(4-methoxyphenyl)pyrimidin-2-yl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063064
4-(3,3,4-trimethylpyrrolidin-1-yl)pyridine-2-carbonitrile
CID 177218204
(3S)-1-(2-cyano-4-pyridinyl)-3-hydroxypyrrolidine-3-carboxamide
CID 164638971
(3aS,6aR)-2-(4-cyano-6-nitroquinolin-2-yl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063272
2-[1-(2-cyano-4-pyridinyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83197733
4-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-2-carbonitrile
CID 104892898
(3S,4S)-1-(2-cyano-4-pyridinyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122063676
4-(4-hydroxypiperidin-1-yl)pyridine-2-carbonitrile
CID 62492159
(3aS,6aR)-2-(3-propan-2-yloxycarbonyl-2-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122063217

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-(2-cyano-4-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aR)-2-(2-cyano-4-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid (CID 122063123) is (3aS,6aR)-2-(2-cyano-4-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aR)-2-(2-cyano-4-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aR)-2-(2-cyano-4-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is N#Cc1cc(N2C[C@@H]3CCC[C@@]3(C(=O)O)C2)ccn1.
What is the InChIKey of (3aS,6aR)-2-(2-cyano-4-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
The InChIKey is FQDHUWGSDBPNGJ-IINYFYTJSA-N. The full InChI is InChI=1S/C14H15N3O2/c15-7-11-6-12(3-5-16-11)17-8-10-2-1-4-14(10,9-17)13(18)19/h3,5-6,10H,1-2,4,8-9H2,(H,18,19)/t10-,14+/m0/s1.
What are the key properties of (3aS,6aR)-2-(2-cyano-4-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid?
(3aS,6aR)-2-(2-cyano-4-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid has a molecular weight of 257.29 g/mol, XLogP of 1.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-(2-cyano-4-pyridinyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 122063123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).