(2S,4R)-4-benzylsulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C17H23NO6S — CID 134283899

IUPAC(2S,4R)-4-benzylsulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C17H23NO6S/c1-17(2,3)24-16(21)18-10-13(9-14(18)15(19)20)25(22,23)11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)/t13-,14+/m1/s1
InChIKeyJRZCYKDLMLKSJN-KGLIPLIRSA-N
MW369.44 g/mol
LogP2.06
Rot. Bonds4

About (2S,4R)-4-benzylsulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

(2S,4R)-4-benzylsulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 134283899) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is (2S,4R)-4-benzylsulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-4-benzylsulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID134283899
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Name(2S,4R)-4-benzylsulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C17H23NO6S/c1-17(2,3)24-16(21)18-10-13(9-14(18)15(19)20)25(22,23)11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)/t13-,14+/m1/s1
InChIKeyJRZCYKDLMLKSJN-KGLIPLIRSA-N
XLogP2.06
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4S)-4-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 11012191
(2R,4S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(4-phenylphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 124633563
(4R)-4-anilino-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 70952551
(2S,5S)-5-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 90085923
(5R)-5-benzyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 154705485
(2S,4S)-4-(4-benzylpiperazin-1-yl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 129319696
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2-phenylmethoxyethoxy)pyrrolidine-2-carboxylic acid
CID 20752373
(2S,4R)-4-[(3-iodophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 2762044
(2R,4S)-4-[(3-fluorophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 91040084
(2S,4R)-4-[(4-fluorophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 2761972
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-chlorophenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 66770853
(2S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(3-phenylmethoxypropoxy)pyrrolidine-2-carboxylic acid
CID 59979471

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-benzylsulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4R)-4-benzylsulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 134283899) is (2S,4R)-4-benzylsulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-4-benzylsulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4R)-4-benzylsulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](S(=O)(=O)Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4R)-4-benzylsulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JRZCYKDLMLKSJN-KGLIPLIRSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-17(2,3)24-16(21)18-10-13(9-14(18)15(19)20)25(22,23)11-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,19,20)/t13-,14+/m1/s1.
What are the key properties of (2S,4R)-4-benzylsulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
(2S,4R)-4-benzylsulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 369.44 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-benzylsulfonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 134283899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).