(3S,4S)-1-(2,5-dimethyl-3-nitrophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid

C14H18N2O6S — CID 122103860

IUPAC(3S,4S)-1-(2,5-dimethyl-3-nitrophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc([N+](=O)[O-])c(C)c(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C14H18N2O6S/c1-8-4-12(16(19)20)10(3)13(5-8)23(21,22)15-6-9(2)11(7-15)14(17)18/h4-5,9,11H,6-7H2,1-3H3,(H,17,18)/t9-,11-/m1/s1
InChIKeyUYRQDEKNFXOESQ-MWLCHTKSSA-N
MW342.37 g/mol
LogP1.55
Rot. Bonds4

About (3S,4S)-1-(2,5-dimethyl-3-nitrophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(2,5-dimethyl-3-nitrophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122103860) has the molecular formula C14H18N2O6S and a molecular weight of 342.37 g/mol. Its IUPAC name is (3S,4S)-1-(2,5-dimethyl-3-nitrophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2,5-dimethyl-3-nitrophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122103860
Molecular FormulaC14H18N2O6S
Molecular Weight342.37 g/mol
Exact Mass342.09
IUPAC Name(3S,4S)-1-(2,5-dimethyl-3-nitrophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCc1cc([N+](=O)[O-])c(C)c(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C14H18N2O6S/c1-8-4-12(16(19)20)10(3)13(5-8)23(21,22)15-6-9(2)11(7-15)14(17)18/h4-5,9,11H,6-7H2,1-3H3,(H,17,18)/t9-,11-/m1/s1
InChIKeyUYRQDEKNFXOESQ-MWLCHTKSSA-N
XLogP1.55
TPSA117.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoro-5-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63721388
(3S,4S)-1-(3-fluoro-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104004
(3S,4S)-1-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104065
3-(3,4-dimethylpyrrolidin-1-yl)sulfonyl-2,5-dimethylaniline
CID 79889840
4-methyl-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-3-carboxylic acid
CID 63721561
(3S,4S)-1-(2,3-difluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104080
(3S,4S)-1-(5-chloro-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103714
(3S,4S)-1-(2-chloro-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103888
1-(4-bromo-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 63720865
(3S,4S)-1-(4-methoxycarbonyl-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104073
1-(2,3-dimethyl-5-nitrophenyl)sulfonyl-4-methylpyrrolidin-3-amine
CID 103576311
(3S,4S)-1-(5-bromo-2-fluorophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104082

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2,5-dimethyl-3-nitrophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2,5-dimethyl-3-nitrophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (CID 122103860) is (3S,4S)-1-(2,5-dimethyl-3-nitrophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2,5-dimethyl-3-nitrophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2,5-dimethyl-3-nitrophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is Cc1cc([N+](=O)[O-])c(C)c(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c1.
What is the InChIKey of (3S,4S)-1-(2,5-dimethyl-3-nitrophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is UYRQDEKNFXOESQ-MWLCHTKSSA-N. The full InChI is InChI=1S/C14H18N2O6S/c1-8-4-12(16(19)20)10(3)13(5-8)23(21,22)15-6-9(2)11(7-15)14(17)18/h4-5,9,11H,6-7H2,1-3H3,(H,17,18)/t9-,11-/m1/s1.
What are the key properties of (3S,4S)-1-(2,5-dimethyl-3-nitrophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2,5-dimethyl-3-nitrophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 342.37 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2,5-dimethyl-3-nitrophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122103860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).