(3aS,6aS)-5-(cyclopentanecarbonyl)-2-[(3,5-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

C20H24F2N2O3 — CID 72842134

IUPAC(3aS,6aS)-5-(cyclopentanecarbonyl)-2-[(3,5-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(C1CCCC1)N1C[C@@H]2CN(Cc3cc(F)cc(F)c3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C20H24F2N2O3/c21-16-5-13(6-17(22)7-16)8-23-9-15-10-24(12-20(15,11-23)19(26)27)18(25)14-3-1-2-4-14/h5-7,14-15H,1-4,8-12H2,(H,26,27)/t15-,20-/m0/s1
InChIKeyFDWICKTZOVDKGC-YWZLYKJASA-N
MW378.42 g/mol
LogP2.50
Rot. Bonds4

About (3aS,6aS)-5-(cyclopentanecarbonyl)-2-[(3,5-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid

(3aS,6aS)-5-(cyclopentanecarbonyl)-2-[(3,5-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72842134) has the molecular formula C20H24F2N2O3 and a molecular weight of 378.42 g/mol. Its IUPAC name is (3aS,6aS)-5-(cyclopentanecarbonyl)-2-[(3,5-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-5-(cyclopentanecarbonyl)-2-[(3,5-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72842134
Molecular FormulaC20H24F2N2O3
Molecular Weight378.42 g/mol
Exact Mass378.18
IUPAC Name(3aS,6aS)-5-(cyclopentanecarbonyl)-2-[(3,5-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESO=C(C1CCCC1)N1C[C@@H]2CN(Cc3cc(F)cc(F)c3)C[C@]2(C(=O)O)C1
InChIInChI=1S/C20H24F2N2O3/c21-16-5-13(6-17(22)7-16)8-23-9-15-10-24(12-20(15,11-23)19(26)27)18(25)14-3-1-2-4-14/h5-7,14-15H,1-4,8-12H2,(H,26,27)/t15-,20-/m0/s1
InChIKeyFDWICKTZOVDKGC-YWZLYKJASA-N
XLogP2.50
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.42
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(cyclopentanecarbonyl)-2-[(3,5-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-5-(cyclopentanecarbonyl)-2-[(3,5-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72842134) is (3aS,6aS)-5-(cyclopentanecarbonyl)-2-[(3,5-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-5-(cyclopentanecarbonyl)-2-[(3,5-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-5-(cyclopentanecarbonyl)-2-[(3,5-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is O=C(C1CCCC1)N1C[C@@H]2CN(Cc3cc(F)cc(F)c3)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-5-(cyclopentanecarbonyl)-2-[(3,5-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is FDWICKTZOVDKGC-YWZLYKJASA-N. The full InChI is InChI=1S/C20H24F2N2O3/c21-16-5-13(6-17(22)7-16)8-23-9-15-10-24(12-20(15,11-23)19(26)27)18(25)14-3-1-2-4-14/h5-7,14-15H,1-4,8-12H2,(H,26,27)/t15-,20-/m0/s1.
What are the key properties of (3aS,6aS)-5-(cyclopentanecarbonyl)-2-[(3,5-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-5-(cyclopentanecarbonyl)-2-[(3,5-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 378.42 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(cyclopentanecarbonyl)-2-[(3,5-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72842134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).