(3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C20H24ClFN2O3 — CID 164629925

IUPAC(3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(c1ccc(F)cc1Cl)N1C[C@@H]2CN(C3CCCCC3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C20H24ClFN2O3/c21-17-8-14(22)6-7-16(17)18(25)24-10-13-9-23(15-4-2-1-3-5-15)11-20(13,12-24)19(26)27/h6-8,13,15H,1-5,9-12H2,(H,26,27)/t13-,20-/m0/s1
InChIKeyQBVIVLGJGKUYSJ-RBZFPXEDSA-N
MW394.87 g/mol
LogP3.27
Rot. Bonds3

About (3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 164629925) has the molecular formula C20H24ClFN2O3 and a molecular weight of 394.87 g/mol. Its IUPAC name is (3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID164629925
Molecular FormulaC20H24ClFN2O3
Molecular Weight394.87 g/mol
Exact Mass394.15
IUPAC Name(3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(c1ccc(F)cc1Cl)N1C[C@@H]2CN(C3CCCCC3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C20H24ClFN2O3/c21-17-8-14(22)6-7-16(17)18(25)24-10-13-9-23(15-4-2-1-3-5-15)11-20(13,12-24)19(26)27/h6-8,13,15H,1-5,9-12H2,(H,26,27)/t13-,20-/m0/s1
InChIKeyQBVIVLGJGKUYSJ-RBZFPXEDSA-N
XLogP3.27
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.87
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 164629925) is (3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(c1ccc(F)cc1Cl)N1C[C@@H]2CN(C3CCCCC3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is QBVIVLGJGKUYSJ-RBZFPXEDSA-N. The full InChI is InChI=1S/C20H24ClFN2O3/c21-17-8-14(22)6-7-16(17)18(25)24-10-13-9-23(15-4-2-1-3-5-15)11-20(13,12-24)19(26)27/h6-8,13,15H,1-5,9-12H2,(H,26,27)/t13-,20-/m0/s1.
What are the key properties of (3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 394.87 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(2-chloro-4-fluorobenzoyl)-2-cyclohexyl-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 164629925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).