methyl (2R,4S,5R)-4-(benzenesulfonyl)-1-methyl-5-phenylpyrrolidine-2-carboxylate

C19H21NO4S — CID 134941040

IUPACmethyl (2R,4S,5R)-4-(benzenesulfonyl)-1-methyl-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](S(=O)(=O)c2ccccc2)[C@@H](c2ccccc2)N1C
InChIInChI=1S/C19H21NO4S/c1-20-16(19(21)24-2)13-17(18(20)14-9-5-3-6-10-14)25(22,23)15-11-7-4-8-12-15/h3-12,16-18H,13H2,1-2H3/t16-,17+,18-/m1/s1
InChIKeyJDKNJFUTYXVMDQ-FGTMMUONSA-N
MW359.45 g/mol
LogP2.45
Rot. Bonds4

About methyl (2R,4S,5R)-4-(benzenesulfonyl)-1-methyl-5-phenylpyrrolidine-2-carboxylate

methyl (2R,4S,5R)-4-(benzenesulfonyl)-1-methyl-5-phenylpyrrolidine-2-carboxylate (PubChem CID 134941040) has the molecular formula C19H21NO4S and a molecular weight of 359.45 g/mol. Its IUPAC name is methyl (2R,4S,5R)-4-(benzenesulfonyl)-1-methyl-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R)-4-(benzenesulfonyl)-1-methyl-5-phenylpyrrolidine-2-carboxylate
PubChem CID134941040
Molecular FormulaC19H21NO4S
Molecular Weight359.45 g/mol
Exact Mass359.12
IUPAC Namemethyl (2R,4S,5R)-4-(benzenesulfonyl)-1-methyl-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](S(=O)(=O)c2ccccc2)[C@@H](c2ccccc2)N1C
InChIInChI=1S/C19H21NO4S/c1-20-16(19(21)24-2)13-17(18(20)14-9-5-3-6-10-14)25(22,23)15-11-7-4-8-12-15/h3-12,16-18H,13H2,1-2H3/t16-,17+,18-/m1/s1
InChIKeyJDKNJFUTYXVMDQ-FGTMMUONSA-N
XLogP2.45
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (2R,4S,5R)-4-(benzenesulfonyl)-1-methyl-5-phenylpyrrolidine-2-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 (2R,4S,5R)-4-(benzenesulfonyl)-1-methyl-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R)-4-(benzenesulfonyl)-1-methyl-5-phenylpyrrolidine-2-carboxylate (CID 134941040) is methyl (2R,4S,5R)-4-(benzenesulfonyl)-1-methyl-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R)-4-(benzenesulfonyl)-1-methyl-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R)-4-(benzenesulfonyl)-1-methyl-5-phenylpyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@H](S(=O)(=O)c2ccccc2)[C@@H](c2ccccc2)N1C.
What is the InChIKey of methyl (2R,4S,5R)-4-(benzenesulfonyl)-1-methyl-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is JDKNJFUTYXVMDQ-FGTMMUONSA-N. The full InChI is InChI=1S/C19H21NO4S/c1-20-16(19(21)24-2)13-17(18(20)14-9-5-3-6-10-14)25(22,23)15-11-7-4-8-12-15/h3-12,16-18H,13H2,1-2H3/t16-,17+,18-/m1/s1.
What are the key properties of methyl (2R,4S,5R)-4-(benzenesulfonyl)-1-methyl-5-phenylpyrrolidine-2-carboxylate?
methyl (2R,4S,5R)-4-(benzenesulfonyl)-1-methyl-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 359.45 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R)-4-(benzenesulfonyl)-1-methyl-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 134941040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).