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

C17H20N2O5S — CID 11926279

IUPACbenzyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate
SMILESCc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H20N2O5S/c1-12-16(13(2)24-18-12)25(21,22)19-10-6-9-15(19)17(20)23-11-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-11H2,1-2H3/t15-/m0/s1
InChIKeyGHTHAYQMYSYNAE-HNNXBMFYSA-N
MW364.42 g/mol
LogP2.19
Rot. Bonds5

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

benzyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate (PubChem CID 11926279) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is benzyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate
PubChem CID11926279
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC Namebenzyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate
SMILESCc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C17H20N2O5S/c1-12-16(13(2)24-18-12)25(21,22)19-10-6-9-15(19)17(20)23-11-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-11H2,1-2H3/t15-/m0/s1
InChIKeyGHTHAYQMYSYNAE-HNNXBMFYSA-N
XLogP2.19
TPSA89.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate
CID 93038597
(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 7130999
benzyl 1-(2,4-dichloro-5-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 4984288
[4-(benzenesulfonyl)piperazin-1-yl]-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]methanone
CID 22109863
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-(3-ethylphenyl)pyrrolidine-2-carboxamide
CID 17415195
(4-methylphenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18227376
(3-carbamoylphenyl)methyl 1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperidine-3-carboxylate
CID 55634238
2-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidin-2-yl]acetic acid
CID 61370109
[(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-(2-ethyl-6-methylphenyl)pyrrolidine-2-carboxamide
CID 17412470
(2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]-N-(2-ethyl-6-methylphenyl)pyrrolidine-2-carboxamide
CID 40879870

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate (CID 11926279) is benzyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate is Cc1noc(C)c1S(=O)(=O)N1CCC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate?
The InChIKey is GHTHAYQMYSYNAE-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-12-16(13(2)24-18-12)25(21,22)19-10-6-9-15(19)17(20)23-11-14-7-4-3-5-8-14/h3-5,7-8,15H,6,9-11H2,1-2H3/t15-/m0/s1.
What are the key properties of benzyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate has a molecular weight of 364.42 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11926279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).