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

C18H19NO4S — CID 24874408

IUPACmethyl (2R,4S,5R)-4-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](S(=O)(=O)c2ccccc2)[C@@H](c2ccccc2)N1
InChIInChI=1S/C18H19NO4S/c1-23-18(20)15-12-16(17(19-15)13-8-4-2-5-9-13)24(21,22)14-10-6-3-7-11-14/h2-11,15-17,19H,12H2,1H3/t15-,16+,17-/m1/s1
InChIKeyTUEGGZXKFBLRKV-IXDOHACOSA-N
MW345.42 g/mol
LogP2.11
Rot. Bonds4

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

methyl (2R,4S,5R)-4-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate (PubChem CID 24874408) has the molecular formula C18H19NO4S and a molecular weight of 345.42 g/mol. Its IUPAC name is methyl (2R,4S,5R)-4-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4S,5R)-4-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate
PubChem CID24874408
Molecular FormulaC18H19NO4S
Molecular Weight345.42 g/mol
Exact Mass345.10
IUPAC Namemethyl (2R,4S,5R)-4-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@H](S(=O)(=O)c2ccccc2)[C@@H](c2ccccc2)N1
InChIInChI=1S/C18H19NO4S/c1-23-18(20)15-12-16(17(19-15)13-8-4-2-5-9-13)24(21,22)14-10-6-3-7-11-14/h2-11,15-17,19H,12H2,1H3/t15-,16+,17-/m1/s1
InChIKeyTUEGGZXKFBLRKV-IXDOHACOSA-N
XLogP2.11
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.42
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,4S,5R)-4-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R,4S,5R)-4-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate (CID 24874408) is methyl (2R,4S,5R)-4-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4S,5R)-4-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R,4S,5R)-4-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate is COC(=O)[C@H]1C[C@H](S(=O)(=O)c2ccccc2)[C@@H](c2ccccc2)N1.
What is the InChIKey of methyl (2R,4S,5R)-4-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate?
The InChIKey is TUEGGZXKFBLRKV-IXDOHACOSA-N. The full InChI is InChI=1S/C18H19NO4S/c1-23-18(20)15-12-16(17(19-15)13-8-4-2-5-9-13)24(21,22)14-10-6-3-7-11-14/h2-11,15-17,19H,12H2,1H3/t15-,16+,17-/m1/s1.
What are the key properties of methyl (2R,4S,5R)-4-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate?
methyl (2R,4S,5R)-4-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate has a molecular weight of 345.42 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4S,5R)-4-(benzenesulfonyl)-5-phenylpyrrolidine-2-carboxylate is sourced from PubChem (CID 24874408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).