benzyl (3R)-3-chlorosulfonylpiperidine-1-carboxylate

C13H16ClNO4S — CID 98124423

IUPACbenzyl (3R)-3-chlorosulfonylpiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H](S(=O)(=O)Cl)C1
InChIInChI=1S/C13H16ClNO4S/c14-20(17,18)12-7-4-8-15(9-12)13(16)19-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2/t12-/m1/s1
InChIKeyMCYGNOGDLRRQSD-GFCCVEGCSA-N
MW317.79 g/mol
LogP2.36
Rot. Bonds3

About benzyl (3R)-3-chlorosulfonylpiperidine-1-carboxylate

benzyl (3R)-3-chlorosulfonylpiperidine-1-carboxylate (PubChem CID 98124423) has the molecular formula C13H16ClNO4S and a molecular weight of 317.79 g/mol. Its IUPAC name is benzyl (3R)-3-chlorosulfonylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R)-3-chlorosulfonylpiperidine-1-carboxylate
PubChem CID98124423
Molecular FormulaC13H16ClNO4S
Molecular Weight317.79 g/mol
Exact Mass317.05
IUPAC Namebenzyl (3R)-3-chlorosulfonylpiperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@@H](S(=O)(=O)Cl)C1
InChIInChI=1S/C13H16ClNO4S/c14-20(17,18)12-7-4-8-15(9-12)13(16)19-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2/t12-/m1/s1
InChIKeyMCYGNOGDLRRQSD-GFCCVEGCSA-N
XLogP2.36
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.79
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 131423569
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
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CID 54551842
benzyl (3R)-3-[(2R,5R)-2,5-dimethylmorpholin-4-yl]sulfonylpiperidine-1-carboxylate
CID 97023935
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CID 118230294
benzyl (3R)-4-amino-3-hydroxyazepane-1-carboxylate
CID 67555799
benzyl 3-azabicyclo[5.1.0]octane-3-carboxylate
CID 141040263
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675
benzyl (1R,7S)-8-oxa-3-azabicyclo[5.1.0]octane-3-carboxylate
CID 89171157
benzyl 3-aminooxypiperidine-1-carboxylate;hydrochloride
CID 19077314
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253

Frequently Asked Questions

What is the IUPAC name of benzyl (3R)-3-chlorosulfonylpiperidine-1-carboxylate?
The IUPAC name of benzyl (3R)-3-chlorosulfonylpiperidine-1-carboxylate (CID 98124423) is benzyl (3R)-3-chlorosulfonylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R)-3-chlorosulfonylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (3R)-3-chlorosulfonylpiperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@@H](S(=O)(=O)Cl)C1.
What is the InChIKey of benzyl (3R)-3-chlorosulfonylpiperidine-1-carboxylate?
The InChIKey is MCYGNOGDLRRQSD-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H16ClNO4S/c14-20(17,18)12-7-4-8-15(9-12)13(16)19-10-11-5-2-1-3-6-11/h1-3,5-6,12H,4,7-10H2/t12-/m1/s1.
What are the key properties of benzyl (3R)-3-chlorosulfonylpiperidine-1-carboxylate?
benzyl (3R)-3-chlorosulfonylpiperidine-1-carboxylate has a molecular weight of 317.79 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R)-3-chlorosulfonylpiperidine-1-carboxylate is sourced from PubChem (CID 98124423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).