(2S,4S)-4-acetyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C14H16NO6S- — CID 8829281

IUPAC(2S,4S)-4-acetyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCC(=O)O[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C14H17NO6S/c1-9-3-5-12(6-4-9)22(19,20)15-8-11(21-10(2)16)7-13(15)14(17)18/h3-6,11,13H,7-8H2,1-2H3,(H,17,18)/p-1/t11-,13-/m0/s1
InChIKeyNAJOOMCCKQCQLA-AAEUAGOBSA-M
MW326.35 g/mol
LogP-0.56
Rot. Bonds4

About (2S,4S)-4-acetyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

(2S,4S)-4-acetyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 8829281) has the molecular formula C14H16NO6S- and a molecular weight of 326.35 g/mol. Its IUPAC name is (2S,4S)-4-acetyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S,4S)-4-acetyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID8829281
Molecular FormulaC14H16NO6S-
Molecular Weight326.35 g/mol
Exact Mass326.07
IUPAC Name(2S,4S)-4-acetyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCC(=O)O[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)c2ccc(C)cc2)C1
InChIInChI=1S/C14H17NO6S/c1-9-3-5-12(6-4-9)22(19,20)15-8-11(21-10(2)16)7-13(15)14(17)18/h3-6,11,13H,7-8H2,1-2H3,(H,17,18)/p-1/t11-,13-/m0/s1
InChIKeyNAJOOMCCKQCQLA-AAEUAGOBSA-M
XLogP-0.56
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 5-0.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,4R)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 165357520
methyl 4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 76663943
ethyl (2R,4R)-4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10470830
5-bromo-4-hydroxy-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide
CID 630446
[(2R)-1-(4-methylphenyl)sulfonylaziridin-2-yl]methanol
CID 15202390
sodium 1-(4-methylphenyl)sulfonylazetidine-3-carboxylate
CID 140937929
[(1R,3S,5S)-3-hydroxy-5-(4-methylphenyl)sulfonyloxycyclohexyl] acetate
CID 10969516
ethyl 2-[[4-hydroxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]acetate
CID 617551
[(3S,5S)-1-(4-methylphenyl)sulfonyl-5-(2-methylprop-1-enyl)pyrrolidin-3-yl]methyl acetate
CID 42597733
[4-(chloromethyl)-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl] acetate
CID 72829703
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
2,5-bis-(4-methylphenyl)sulfonyl-2,5-diazabicyclo[4.1.0]heptane
CID 13108226

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-acetyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (2S,4S)-4-acetyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 8829281) is (2S,4S)-4-acetyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (2S,4S)-4-acetyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (2S,4S)-4-acetyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is CC(=O)O[C@H]1C[C@@H](C(=O)[O-])N(S(=O)(=O)c2ccc(C)cc2)C1.
What is the InChIKey of (2S,4S)-4-acetyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is NAJOOMCCKQCQLA-AAEUAGOBSA-M. The full InChI is InChI=1S/C14H17NO6S/c1-9-3-5-12(6-4-9)22(19,20)15-8-11(21-10(2)16)7-13(15)14(17)18/h3-6,11,13H,7-8H2,1-2H3,(H,17,18)/p-1/t11-,13-/m0/s1.
What are the key properties of (2S,4S)-4-acetyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
(2S,4S)-4-acetyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 326.35 g/mol, XLogP of -0.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-acetyloxy-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 8829281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).