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

C13H14N4O2 — CID 68701174

IUPAC(3aR,6aR)-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
SMILESN#Cc1cncc(N2CC[C@@H]3CN(C(=O)O)C[C@@H]32)c1
InChIInChI=1S/C13H14N4O2/c14-4-9-3-11(6-15-5-9)17-2-1-10-7-16(13(18)19)8-12(10)17/h3,5-6,10,12H,1-2,7-8H2,(H,18,19)/t10-,12+/m1/s1
InChIKeySWKQUAVMVOMWEO-PWSUYJOCSA-N
MW258.28 g/mol
LogP1.14
Rot. Bonds1

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

(3aR,6aR)-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid (PubChem CID 68701174) has the molecular formula C13H14N4O2 and a molecular weight of 258.28 g/mol. Its IUPAC name is (3aR,6aR)-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid.

Molecular Properties

Compound Name(3aR,6aR)-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
PubChem CID68701174
Molecular FormulaC13H14N4O2
Molecular Weight258.28 g/mol
Exact Mass258.11
IUPAC Name(3aR,6aR)-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
SMILESN#Cc1cncc(N2CC[C@@H]3CN(C(=O)O)C[C@@H]32)c1
InChIInChI=1S/C13H14N4O2/c14-4-9-3-11(6-15-5-9)17-2-1-10-7-16(13(18)19)8-12(10)17/h3,5-6,10,12H,1-2,7-8H2,(H,18,19)/t10-,12+/m1/s1
InChIKeySWKQUAVMVOMWEO-PWSUYJOCSA-N
XLogP1.14
TPSA80.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.28
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

1-pyridin-3-yl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
CID 22646976
(3aR,6aR)-2-tert-butyl-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
CID 66757431
1-phenyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
CID 67928969
(3aS,6aS)-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
CID 68695924
tert-butyl (1R,5R)-6-(5-cyano-3-pyridinyl)-3,6-diazabicyclo[3.2.0]heptane-3-carboxylate
CID 66757695
5-(2-aminoazepan-1-yl)pyridine-3-carbonitrile
CID 69203941
tert-butyl (1R,6S)-3-(5-cyano-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-8-carboxylate
CID 90936873
but-2-enedioic acid;5-(3,8-diazabicyclo[4.2.0]octan-3-yl)pyridine-3-carbonitrile
CID 66757338
(1R,6S)-8-(5,6-dichloro-3-pyridinyl)-3,8-diazabicyclo[4.2.0]octane-3-carboxylic acid
CID 87542502
2-(4-cyanophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid
CID 170549447
5-cyanopyridine-3-carboxylic acid
CID 22174782
3-[(3S)-1-(5-cyano-3-pyridinyl)pyrrolidin-3-yl]-4-methylbenzoic acid
CID 170157115

Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The IUPAC name of (3aR,6aR)-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid (CID 68701174) is (3aR,6aR)-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid.
What is the SMILES notation for (3aR,6aR)-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The canonical SMILES for (3aR,6aR)-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid is N#Cc1cncc(N2CC[C@@H]3CN(C(=O)O)C[C@@H]32)c1.
What is the InChIKey of (3aR,6aR)-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
The InChIKey is SWKQUAVMVOMWEO-PWSUYJOCSA-N. The full InChI is InChI=1S/C13H14N4O2/c14-4-9-3-11(6-15-5-9)17-2-1-10-7-16(13(18)19)8-12(10)17/h3,5-6,10,12H,1-2,7-8H2,(H,18,19)/t10-,12+/m1/s1.
What are the key properties of (3aR,6aR)-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid?
(3aR,6aR)-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid has a molecular weight of 258.28 g/mol, XLogP of 1.14, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-(5-cyano-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid is sourced from PubChem (CID 68701174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).