(3S,4S)-1-benzylsulfonyl-4-propan-2-ylpyrrolidine-3-carboxylic acid

C15H21NO4S — CID 72851628

IUPAC(3S,4S)-1-benzylsulfonyl-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C15H21NO4S/c1-11(2)13-8-16(9-14(13)15(17)18)21(19,20)10-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,17,18)/t13-,14+/m0/s1
InChIKeyDBMAMQHZQBCXRL-UONOGXRCSA-N
MW311.40 g/mol
LogP1.80
Rot. Bonds5

About (3S,4S)-1-benzylsulfonyl-4-propan-2-ylpyrrolidine-3-carboxylic acid

(3S,4S)-1-benzylsulfonyl-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 72851628) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is (3S,4S)-1-benzylsulfonyl-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-benzylsulfonyl-4-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID72851628
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name(3S,4S)-1-benzylsulfonyl-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCC(C)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)C[C@H]1C(=O)O
InChIInChI=1S/C15H21NO4S/c1-11(2)13-8-16(9-14(13)15(17)18)21(19,20)10-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,17,18)/t13-,14+/m0/s1
InChIKeyDBMAMQHZQBCXRL-UONOGXRCSA-N
XLogP1.80
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(Benzylsulfonyl)piperidine-4-carboxylic acid
CID 16776857
1-((E)-2-phenylethenesulfonyl)piperidine-4-carboxylic acid
CID 885509
1-Phenylmethanesulfonylpiperidine-3-carboxylic acid
CID 16773365
Methyl 1-(benzylsulfonyl)piperidine-4-carboxylate
CID 646167
1-[2-(4-Methylphenyl)ethenesulfonyl]piperidine-4-carboxylic acid
CID 2560409
(3S*,4R*)-1-[4-(aminosulfonyl)butanoyl]-4-(3-fluorophenyl)-3-pyrrolidinecarboxylic acid
CID 72842530
(3S*,4R*)-1-{3-[(dimethylamino)sulfonyl]propyl}-4-(2-methylphenyl)-3-pyrrolidinecarboxylic acid
CID 72872628
methyl (3S,4R)-1-cyclopropylsulfonyl-4-phenylpyrrolidine-3-carboxylate
CID 119051102
(3R,4S)-1-[2-(2,6-difluorophenyl)ethylsulfonyl]-4-phenylpyrrolidine-3-carboxylic acid
CID 164632597
1-(4-Methylphenyl)sulfonylpyrrolidine-3-carboxylic acid
CID 14699298
4-[(4-Fluorophenyl)methylsulfonyl-methylamino]butanoic acid
CID 43172921
1-[(4-Fluorobenzyl)sulfonyl]piperidine-4-carboxylic acid
CID 43242399

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzylsulfonyl-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-benzylsulfonyl-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 72851628) is (3S,4S)-1-benzylsulfonyl-4-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-benzylsulfonyl-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-benzylsulfonyl-4-propan-2-ylpyrrolidine-3-carboxylic acid is CC(C)[C@@H]1CN(S(=O)(=O)Cc2ccccc2)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-benzylsulfonyl-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is DBMAMQHZQBCXRL-UONOGXRCSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-11(2)13-8-16(9-14(13)15(17)18)21(19,20)10-12-6-4-3-5-7-12/h3-7,11,13-14H,8-10H2,1-2H3,(H,17,18)/t13-,14+/m0/s1.
What are the key properties of (3S,4S)-1-benzylsulfonyl-4-propan-2-ylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-benzylsulfonyl-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 311.40 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzylsulfonyl-4-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 72851628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).