cyclohexyl 1-butylsulfonylpiperidine-4-carboxylate

C16H29NO4S — CID 52639093

IUPACcyclohexyl 1-butylsulfonylpiperidine-4-carboxylate
SMILESCCCCS(=O)(=O)N1CCC(C(=O)OC2CCCCC2)CC1
InChIInChI=1S/C16H29NO4S/c1-2-3-13-22(19,20)17-11-9-14(10-12-17)16(18)21-15-7-5-4-6-8-15/h14-15H,2-13H2,1H3
InChIKeySFVACAGLUGPFRL-UHFFFAOYSA-N
MW331.48 g/mol
LogP2.70
Rot. Bonds6

About cyclohexyl 1-butylsulfonylpiperidine-4-carboxylate

cyclohexyl 1-butylsulfonylpiperidine-4-carboxylate (PubChem CID 52639093) has the molecular formula C16H29NO4S and a molecular weight of 331.48 g/mol. Its IUPAC name is cyclohexyl 1-butylsulfonylpiperidine-4-carboxylate.

Molecular Properties

Compound Namecyclohexyl 1-butylsulfonylpiperidine-4-carboxylate
PubChem CID52639093
Molecular FormulaC16H29NO4S
Molecular Weight331.48 g/mol
Exact Mass331.18
IUPAC Namecyclohexyl 1-butylsulfonylpiperidine-4-carboxylate
SMILESCCCCS(=O)(=O)N1CCC(C(=O)OC2CCCCC2)CC1
InChIInChI=1S/C16H29NO4S/c1-2-3-13-22(19,20)17-11-9-14(10-12-17)16(18)21-15-7-5-4-6-8-15/h14-15H,2-13H2,1H3
InChIKeySFVACAGLUGPFRL-UHFFFAOYSA-N
XLogP2.70
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,2-Dimethylpropyl 1-ethylsulfonylpiperidine-4-carboxylate
CID 72023293
propan-2-yl 2-[(3R)-1-methylsulfonylpiperidin-3-yl]acetate
CID 164638801
Tert-butyl 4-[4-(hexoxymethyl)piperidin-1-yl]sulfonyloxane-4-carboxylate
CID 21069213
Ethyl 1-propan-2-ylsulfonylpiperidine-4-carboxylate
CID 21334237
Tert-butyl 1-(2-methoxy-2-oxoethyl)sulfonylpiperidine-4-carboxylate
CID 58898916
(1-Ethylcyclohexyl) 1-(methoxyperoxysulfanylmethylsulfonyl)piperidine-4-carboxylate
CID 58898949
Ethyl 2-(4-acetylpiperidin-1-yl)sulfonylacetate
CID 59047392
Tert-butyl 1-(3-methoxy-3-oxopropyl)sulfonylpiperidine-4-carboxylate
CID 140071234
Methyl 1-(propylsulfonyl)-4-piperidinecarboxylate
CID 3657168
Ethyl 1-(ethylsulfonyl)piperidine-4-carboxylate
CID 17022443
Ethyl 1-(cyclopropylsulfonyl)piperidine-4-carboxylate
CID 25000515
2-(4-Ethoxycarbonylpiperidin-1-yl)sulfonylacetic acid
CID 28940930

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 1-butylsulfonylpiperidine-4-carboxylate?
The IUPAC name of cyclohexyl 1-butylsulfonylpiperidine-4-carboxylate (CID 52639093) is cyclohexyl 1-butylsulfonylpiperidine-4-carboxylate.
What is the SMILES notation for cyclohexyl 1-butylsulfonylpiperidine-4-carboxylate?
The canonical SMILES for cyclohexyl 1-butylsulfonylpiperidine-4-carboxylate is CCCCS(=O)(=O)N1CCC(C(=O)OC2CCCCC2)CC1.
What is the InChIKey of cyclohexyl 1-butylsulfonylpiperidine-4-carboxylate?
The InChIKey is SFVACAGLUGPFRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4S/c1-2-3-13-22(19,20)17-11-9-14(10-12-17)16(18)21-15-7-5-4-6-8-15/h14-15H,2-13H2,1H3.
What are the key properties of cyclohexyl 1-butylsulfonylpiperidine-4-carboxylate?
cyclohexyl 1-butylsulfonylpiperidine-4-carboxylate has a molecular weight of 331.48 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 1-butylsulfonylpiperidine-4-carboxylate is sourced from PubChem (CID 52639093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).