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

C17H21F2N3O3 — CID 72844187

IUPAC(3aS,6aS)-2-[(2,4-difluorophenyl)methyl]-5-(dimethylcarbamoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCN(C)C(=O)N1C[C@@H]2CN(Cc3ccc(F)cc3F)C[C@]2(C(=O)O)C1
InChIInChI=1S/C17H21F2N3O3/c1-20(2)16(25)22-8-12-7-21(9-17(12,10-22)15(23)24)6-11-3-4-13(18)5-14(11)19/h3-5,12H,6-10H2,1-2H3,(H,23,24)/t12-,17-/m0/s1
InChIKeyUVSNIGIXEHHQSM-SJCJKPOMSA-N
MW353.37 g/mol
LogP1.46
Rot. Bonds3

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

(3aS,6aS)-2-[(2,4-difluorophenyl)methyl]-5-(dimethylcarbamoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (PubChem CID 72844187) has the molecular formula C17H21F2N3O3 and a molecular weight of 353.37 g/mol. Its IUPAC name is (3aS,6aS)-2-[(2,4-difluorophenyl)methyl]-5-(dimethylcarbamoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.

Molecular Properties

Compound Name(3aS,6aS)-2-[(2,4-difluorophenyl)methyl]-5-(dimethylcarbamoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
PubChem CID72844187
Molecular FormulaC17H21F2N3O3
Molecular Weight353.37 g/mol
Exact Mass353.16
IUPAC Name(3aS,6aS)-2-[(2,4-difluorophenyl)methyl]-5-(dimethylcarbamoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid
SMILESCN(C)C(=O)N1C[C@@H]2CN(Cc3ccc(F)cc3F)C[C@]2(C(=O)O)C1
InChIInChI=1S/C17H21F2N3O3/c1-20(2)16(25)22-8-12-7-21(9-17(12,10-22)15(23)24)6-11-3-4-13(18)5-14(11)19/h3-5,12H,6-10H2,1-2H3,(H,23,24)/t12-,17-/m0/s1
InChIKeyUVSNIGIXEHHQSM-SJCJKPOMSA-N
XLogP1.46
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-2-[(2,4-difluorophenyl)methyl]-5-(dimethylcarbamoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The IUPAC name of (3aS,6aS)-2-[(2,4-difluorophenyl)methyl]-5-(dimethylcarbamoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid (CID 72844187) is (3aS,6aS)-2-[(2,4-difluorophenyl)methyl]-5-(dimethylcarbamoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid.
What is the SMILES notation for (3aS,6aS)-2-[(2,4-difluorophenyl)methyl]-5-(dimethylcarbamoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The canonical SMILES for (3aS,6aS)-2-[(2,4-difluorophenyl)methyl]-5-(dimethylcarbamoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is CN(C)C(=O)N1C[C@@H]2CN(Cc3ccc(F)cc3F)C[C@]2(C(=O)O)C1.
What is the InChIKey of (3aS,6aS)-2-[(2,4-difluorophenyl)methyl]-5-(dimethylcarbamoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
The InChIKey is UVSNIGIXEHHQSM-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H21F2N3O3/c1-20(2)16(25)22-8-12-7-21(9-17(12,10-22)15(23)24)6-11-3-4-13(18)5-14(11)19/h3-5,12H,6-10H2,1-2H3,(H,23,24)/t12-,17-/m0/s1.
What are the key properties of (3aS,6aS)-2-[(2,4-difluorophenyl)methyl]-5-(dimethylcarbamoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid?
(3aS,6aS)-2-[(2,4-difluorophenyl)methyl]-5-(dimethylcarbamoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid has a molecular weight of 353.37 g/mol, XLogP of 1.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-2-[(2,4-difluorophenyl)methyl]-5-(dimethylcarbamoyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-3a-carboxylic acid is sourced from PubChem (CID 72844187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).