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

C15H19NO6S — CID 122104073

IUPAC(3S,4S)-1-(4-methoxycarbonyl-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c(C)c1
InChIInChI=1S/C15H19NO6S/c1-9-6-11(15(19)22-3)4-5-13(9)23(20,21)16-7-10(2)12(8-16)14(17)18/h4-6,10,12H,7-8H2,1-3H3,(H,17,18)/t10-,12-/m1/s1
InChIKeySDFVBZFGZCZWDM-ZYHUDNBSSA-N
MW341.39 g/mol
LogP1.12
Rot. Bonds4

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

(3S,4S)-1-(4-methoxycarbonyl-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 122104073) has the molecular formula C15H19NO6S and a molecular weight of 341.39 g/mol. Its IUPAC name is (3S,4S)-1-(4-methoxycarbonyl-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4-methoxycarbonyl-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
PubChem CID122104073
Molecular FormulaC15H19NO6S
Molecular Weight341.39 g/mol
Exact Mass341.09
IUPAC Name(3S,4S)-1-(4-methoxycarbonyl-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
SMILESCOC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c(C)c1
InChIInChI=1S/C15H19NO6S/c1-9-6-11(15(19)22-3)4-5-13(9)23(20,21)16-7-10(2)12(8-16)14(17)18/h4-6,10,12H,7-8H2,1-3H3,(H,17,18)/t10-,12-/m1/s1
InChIKeySDFVBZFGZCZWDM-ZYHUDNBSSA-N
XLogP1.12
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S,4S)-1-(5-methoxycarbonyl-2,3-dimethylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122104065
methyl 3-(3-amino-4-methylpyrrolidin-1-yl)sulfonyl-4-methylbenzoate
CID 103576268
methyl 3-methyl-4-(3-methylpiperazin-1-yl)sulfonylbenzoate
CID 119982237
methyl 4-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride
CID 120766842
methyl 4-[4-(aminomethyl)piperidin-1-yl]sulfonyl-3-methylbenzoate
CID 119963969
(3S,4S)-1-(2-fluoro-4-methoxyphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103809
(3S,4S)-1-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid
CID 122103772
methyl 4-(1,4-diazepan-1-ylsulfonyl)-3-methylbenzoate
CID 119963560
methyl 4-[4-(cyclopropylmethylamino)piperidin-1-yl]sulfonyl-3-methylbenzoate;hydrochloride
CID 119987849
(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
methyl 3-[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]sulfonyl-4-methylbenzoate
CID 120767147

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-methoxycarbonyl-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4-methoxycarbonyl-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid (CID 122104073) is (3S,4S)-1-(4-methoxycarbonyl-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4-methoxycarbonyl-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4-methoxycarbonyl-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is COC(=O)c1ccc(S(=O)(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)c(C)c1.
What is the InChIKey of (3S,4S)-1-(4-methoxycarbonyl-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is SDFVBZFGZCZWDM-ZYHUDNBSSA-N. The full InChI is InChI=1S/C15H19NO6S/c1-9-6-11(15(19)22-3)4-5-13(9)23(20,21)16-7-10(2)12(8-16)14(17)18/h4-6,10,12H,7-8H2,1-3H3,(H,17,18)/t10-,12-/m1/s1.
What are the key properties of (3S,4S)-1-(4-methoxycarbonyl-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4-methoxycarbonyl-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 341.39 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-methoxycarbonyl-2-methylphenyl)sulfonyl-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122104073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).