methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylate

C18H16F2N2O6S — CID 138628337

IUPACmethyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C18H16F2N2O6S/c1-28-18(23)14-10-21(9-13(14)12-7-6-11(19)8-15(12)20)29(26,27)17-5-3-2-4-16(17)22(24)25/h2-8,13-14H,9-10H2,1H3/t13-,14+/m0/s1
InChIKeyBVZJRVFZGKYSCP-UONOGXRCSA-N
MW426.40 g/mol
LogP2.45
Rot. Bonds5

About methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylate

methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylate (PubChem CID 138628337) has the molecular formula C18H16F2N2O6S and a molecular weight of 426.40 g/mol. Its IUPAC name is methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylate
PubChem CID138628337
Molecular FormulaC18H16F2N2O6S
Molecular Weight426.40 g/mol
Exact Mass426.07
IUPAC Namemethyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@H]1c1ccc(F)cc1F
InChIInChI=1S/C18H16F2N2O6S/c1-28-18(23)14-10-21(9-13(14)12-7-6-11(19)8-15(12)20)29(26,27)17-5-3-2-4-16(17)22(24)25/h2-8,13-14H,9-10H2,1H3/t13-,14+/m0/s1
InChIKeyBVZJRVFZGKYSCP-UONOGXRCSA-N
XLogP2.45
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylate (CID 138628337) is methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(S(=O)(=O)c2ccccc2[N+](=O)[O-])C[C@H]1c1ccc(F)cc1F.
What is the InChIKey of methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylate?
The InChIKey is BVZJRVFZGKYSCP-UONOGXRCSA-N. The full InChI is InChI=1S/C18H16F2N2O6S/c1-28-18(23)14-10-21(9-13(14)12-7-6-11(19)8-15(12)20)29(26,27)17-5-3-2-4-16(17)22(24)25/h2-8,13-14H,9-10H2,1H3/t13-,14+/m0/s1.
What are the key properties of methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylate?
methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylate has a molecular weight of 426.40 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-(2,4-difluorophenyl)-1-(2-nitrophenyl)sulfonylpyrrolidine-3-carboxylate is sourced from PubChem (CID 138628337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).