methyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate

C11H16N2O5S — CID 93038597

IUPACmethyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C11H16N2O5S/c1-7-10(8(2)18-12-7)19(15,16)13-6-4-5-9(13)11(14)17-3/h9H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyXGMSBRFCFRKFKD-VIFPVBQESA-N
MW288.32 g/mol
LogP0.62
Rot. Bonds3

About methyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate (PubChem CID 93038597) has the molecular formula C11H16N2O5S and a molecular weight of 288.32 g/mol. Its IUPAC name is methyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate
PubChem CID93038597
Molecular FormulaC11H16N2O5S
Molecular Weight288.32 g/mol
Exact Mass288.08
IUPAC Namemethyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1c(C)noc1C
InChIInChI=1S/C11H16N2O5S/c1-7-10(8(2)18-12-7)19(15,16)13-6-4-5-9(13)11(14)17-3/h9H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyXGMSBRFCFRKFKD-VIFPVBQESA-N
XLogP0.62
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 7130999
benzyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate
CID 11926279
[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]-piperidin-1-ylmethanone
CID 41009516
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(4-methoxyphenyl)pyrrolidine-2-carboxamide
CID 4749468
methyl 4-[[(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]benzoate
CID 41024765
(2R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(3-methoxyphenyl)pyrrolidine-2-carboxamide
CID 40797674
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]acetic acid
CID 61370109
[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]-(2,5-dimethylphenyl)methanone
CID 110410934
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(3-ethylphenyl)pyrrolidine-2-carboxamide
CID 17415195
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-ethylphenyl)pyrrolidine-2-carboxamide
CID 17414736
1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-ethyl-6-methylphenyl)pyrrolidine-2-carboxamide
CID 17412470
(2S)-N-(4-bromo-3-methylphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxamide
CID 16566400

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate (CID 93038597) is methyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1S(=O)(=O)c1c(C)noc1C.
What is the InChIKey of methyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate?
The InChIKey is XGMSBRFCFRKFKD-VIFPVBQESA-N. The full InChI is InChI=1S/C11H16N2O5S/c1-7-10(8(2)18-12-7)19(15,16)13-6-4-5-9(13)11(14)17-3/h9H,4-6H2,1-3H3/t9-/m0/s1.
What are the key properties of methyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate has a molecular weight of 288.32 g/mol, XLogP of 0.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 93038597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).