methyl (2R,4R,5S)-5-(benzenesulfonyl)-4-methylpiperidine-2-carboxylate

C14H19NO4S — CID 10891822

IUPACmethyl (2R,4R,5S)-5-(benzenesulfonyl)-4-methylpiperidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C)[C@H](S(=O)(=O)c2ccccc2)CN1
InChIInChI=1S/C14H19NO4S/c1-10-8-12(14(16)19-2)15-9-13(10)20(17,18)11-6-4-3-5-7-11/h3-7,10,12-13,15H,8-9H2,1-2H3/t10-,12-,13-/m1/s1
InChIKeyLKMHFFKOKNZOCS-RAIGVLPGSA-N
MW297.38 g/mol
LogP1.00
Rot. Bonds3

About methyl (2R,4R,5S)-5-(benzenesulfonyl)-4-methylpiperidine-2-carboxylate

methyl (2R,4R,5S)-5-(benzenesulfonyl)-4-methylpiperidine-2-carboxylate (PubChem CID 10891822) has the molecular formula C14H19NO4S and a molecular weight of 297.38 g/mol. Its IUPAC name is methyl (2R,4R,5S)-5-(benzenesulfonyl)-4-methylpiperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,4R,5S)-5-(benzenesulfonyl)-4-methylpiperidine-2-carboxylate
PubChem CID10891822
Molecular FormulaC14H19NO4S
Molecular Weight297.38 g/mol
Exact Mass297.10
IUPAC Namemethyl (2R,4R,5S)-5-(benzenesulfonyl)-4-methylpiperidine-2-carboxylate
SMILESCOC(=O)[C@H]1C[C@@H](C)[C@H](S(=O)(=O)c2ccccc2)CN1
InChIInChI=1S/C14H19NO4S/c1-10-8-12(14(16)19-2)15-9-13(10)20(17,18)11-6-4-3-5-7-11/h3-7,10,12-13,15H,8-9H2,1-2H3/t10-,12-,13-/m1/s1
InChIKeyLKMHFFKOKNZOCS-RAIGVLPGSA-N
XLogP1.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,4R)-4-phenylpyrrolidine-2-carboxylate
CID 14102971
methyl (2S,4S)-4-phenylpyrrolidine-2-carboxylate
CID 92978343
methyl (2S,4R)-4-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carboxylate
CID 66771131
cis-methyl (1S,3S)-3-(benzenesulfonyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 14692285
methyl (3S,4S)-4-(benzenesulfonyl)-1-(cyclopropanecarbonyl)pyrrolidine-3-carboxylate
CID 92610589
(3S,4R)-4-(benzenesulfonyl)pyrrolidine-3-carboxylic acid
CID 97184046
methyl (2S)-aziridine-2-carboxylate
CID 10329257
methyl 4-[(3-bromophenyl)methyl]pyrrolidine-2-carboxylate
CID 117270163
1-[2-(benzenesulfonyl)cyclopropyl]ethanone
CID 24975351
(5-methoxycarbonylpyrrolidin-3-yl) 1,3-dihydroisoindole-2-carboxylate
CID 69031082
methyl (2S,4S)-4-(2-phenylphenoxy)pyrrolidine-2-carboxylate;hydrochloride
CID 66523902
methyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate
CID 7021050

Frequently Asked Questions

What is the IUPAC name of methyl (2R,4R,5S)-5-(benzenesulfonyl)-4-methylpiperidine-2-carboxylate?
The IUPAC name of methyl (2R,4R,5S)-5-(benzenesulfonyl)-4-methylpiperidine-2-carboxylate (CID 10891822) is methyl (2R,4R,5S)-5-(benzenesulfonyl)-4-methylpiperidine-2-carboxylate.
What is the SMILES notation for methyl (2R,4R,5S)-5-(benzenesulfonyl)-4-methylpiperidine-2-carboxylate?
The canonical SMILES for methyl (2R,4R,5S)-5-(benzenesulfonyl)-4-methylpiperidine-2-carboxylate is COC(=O)[C@H]1C[C@@H](C)[C@H](S(=O)(=O)c2ccccc2)CN1.
What is the InChIKey of methyl (2R,4R,5S)-5-(benzenesulfonyl)-4-methylpiperidine-2-carboxylate?
The InChIKey is LKMHFFKOKNZOCS-RAIGVLPGSA-N. The full InChI is InChI=1S/C14H19NO4S/c1-10-8-12(14(16)19-2)15-9-13(10)20(17,18)11-6-4-3-5-7-11/h3-7,10,12-13,15H,8-9H2,1-2H3/t10-,12-,13-/m1/s1.
What are the key properties of methyl (2R,4R,5S)-5-(benzenesulfonyl)-4-methylpiperidine-2-carboxylate?
methyl (2R,4R,5S)-5-(benzenesulfonyl)-4-methylpiperidine-2-carboxylate has a molecular weight of 297.38 g/mol, XLogP of 1.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,4R,5S)-5-(benzenesulfonyl)-4-methylpiperidine-2-carboxylate is sourced from PubChem (CID 10891822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).