(3S,4S)-1-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid

C16H21NO6S — CID 122104065

IUPAC(3S,4S)-1-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1cc(C)c(C)c(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C16H21NO6S/c1-9-5-12(16(20)23-4)6-14(11(9)3)24(21,22)17-7-10(2)13(8-17)15(18)19/h5-6,10,13H,7-8H2,1-4H3,(H,18,19)/t10-,13-/m1/s1
InChIKeyAJAJNKRJUSDWSC-ZWNOBZJWSA-N
MW355.41 g/mol
LogP1.43
Rot. Bonds4

About (3S,4S)-1-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122104065) has the molecular formula C16H21NO6S and a molecular weight of 355.41 g/mol. Its IUPAC name is (3S,4S)-1-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122104065
Molecular FormulaC16H21NO6S
Molecular Weight355.41 g/mol
Exact Mass355.11
IUPAC Name(3S,4S)-1-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1cc(C)c(C)c(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c1
InChIInChI=1S/C16H21NO6S/c1-9-5-12(16(20)23-4)6-14(11(9)3)24(21,22)17-7-10(2)13(8-17)15(18)19/h5-6,10,13H,7-8H2,1-4H3,(H,18,19)/t10-,13-/m1/s1
InChIKeyAJAJNKRJUSDWSC-ZWNOBZJWSA-N
XLogP1.43
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.41
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-1-(4-methoxycarbonyl-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104073
7-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 122072317
methyl 3,4-dimethyl-5-[3-(methylamino)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 120715277
methyl 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-4-methylbenzoate
CID 103576268
3-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]sulfonyl-4,5-dimethylbenzoic acid
CID 107215964
(3S,4S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103772
(3S,4S)-1-(2,5-dimethyl-3-nitrophenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103860
(3S,4S)-1-(2-chloro-3-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103888
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-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103809
(3S,4S)-1-[3-ethoxycarbonyl-5-(methoxymethyl)phenyl]sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103700

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (CID 122104065) is (3S,4S)-1-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is COC(=O)c1cc(C)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-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is AJAJNKRJUSDWSC-ZWNOBZJWSA-N. The full InChI is InChI=1S/C16H21NO6S/c1-9-5-12(16(20)23-4)6-14(11(9)3)24(21,22)17-7-10(2)13(8-17)15(18)19/h5-6,10,13H,7-8H2,1-4H3,(H,18,19)/t10-,13-/m1/s1.
What are the key properties of (3S,4S)-1-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 355.41 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122104065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).