(3aS,6aS)-4-(6-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid

C13H13ClN2O2 — CID 87940843

IUPAC(3aS,6aS)-4-(6-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
SMILESO=C(O)N1C[C@H]2CC=C(c3ccc(Cl)nc3)[C@H]2C1
InChIInChI=1S/C13H13ClN2O2/c14-12-4-2-8(5-15-12)10-3-1-9-6-16(13(17)18)7-11(9)10/h2-5,9,11H,1,6-7H2,(H,17,18)/t9-,11+/m1/s1
InChIKeyKPKAFSIMKPWYRD-KOLCDFICSA-N
MW264.71 g/mol
LogP2.75
Rot. Bonds1

About (3aS,6aS)-4-(6-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid

(3aS,6aS)-4-(6-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid (PubChem CID 87940843) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is (3aS,6aS)-4-(6-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-4-(6-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
PubChem CID87940843
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name(3aS,6aS)-4-(6-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid
SMILESO=C(O)N1C[C@H]2CC=C(c3ccc(Cl)nc3)[C@H]2C1
InChIInChI=1S/C13H13ClN2O2/c14-12-4-2-8(5-15-12)10-3-1-9-6-16(13(17)18)7-11(9)10/h2-5,9,11H,1,6-7H2,(H,17,18)/t9-,11+/m1/s1
InChIKeyKPKAFSIMKPWYRD-KOLCDFICSA-N
XLogP2.75
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (3aS,6aS)-4-(6-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid with MolForge

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Related Compounds

but-2-enedioic acid;4-(6-chloro-3-pyridinyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[c]pyrrole
CID 173192131
(1R,5S)-4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.0]hept-3-ene
CID 87915438
4-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-3-ene
CID 57486329
2-(6-chloro-3-pyridinyl)-6-azabicyclo[3.2.1]oct-2-ene
CID 57486326
N-(6-chloro-3-pyridinyl)-3-cyclopropylpyrrolidine-1-carboxamide
CID 146084912
5-(6-chloro-3-pyridinyl)furan-2-carboxylic acid
CID 53427121
(6-chloro-3-pyridinyl)-(3-hydroxyazetidin-1-yl)methanone
CID 63106950
(4S)-5-(6-chloro-3-pyridinyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylic acid
CID 57065167
5-(6-chloro-3-pyridinyl)-2,3-dihydro-1H-pyrrolizine-2,6-dicarboxylic acid
CID 88503999
(6-chloro-3-pyridinyl)-(3-methylazetidin-1-yl)methanone
CID 162440321
methyl 1-[(6-chloro-3-pyridinyl)sulfonyl]azetidine-3-carboxylate
CID 62706978
N-(6-chloro-3-pyridinyl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxamide
CID 47433118

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-4-(6-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The IUPAC name of (3aS,6aS)-4-(6-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid (CID 87940843) is (3aS,6aS)-4-(6-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-4-(6-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The canonical SMILES for (3aS,6aS)-4-(6-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid is O=C(O)N1C[C@H]2CC=C(c3ccc(Cl)nc3)[C@H]2C1.
What is the InChIKey of (3aS,6aS)-4-(6-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
The InChIKey is KPKAFSIMKPWYRD-KOLCDFICSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c14-12-4-2-8(5-15-12)10-3-1-9-6-16(13(17)18)7-11(9)10/h2-5,9,11H,1,6-7H2,(H,17,18)/t9-,11+/m1/s1.
What are the key properties of (3aS,6aS)-4-(6-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid?
(3aS,6aS)-4-(6-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid has a molecular weight of 264.71 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-4-(6-chloro-3-pyridinyl)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylic acid is sourced from PubChem (CID 87940843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).