cycloheptyl (2R)-1-propylsulfonylpiperidine-2-carboxylate

C16H29NO4S — CID 97027992

IUPACcycloheptyl (2R)-1-propylsulfonylpiperidine-2-carboxylate
SMILESCCCS(=O)(=O)N1CCCC[C@@H]1C(=O)OC1CCCCCC1
InChIInChI=1S/C16H29NO4S/c1-2-13-22(19,20)17-12-8-7-11-15(17)16(18)21-14-9-5-3-4-6-10-14/h14-15H,2-13H2,1H3/t15-/m1/s1
InChIKeyHLMHXYQHMNBXHM-OAHLLOKOSA-N
MW331.48 g/mol
LogP2.85
Rot. Bonds5

About cycloheptyl (2R)-1-propylsulfonylpiperidine-2-carboxylate

cycloheptyl (2R)-1-propylsulfonylpiperidine-2-carboxylate (PubChem CID 97027992) has the molecular formula C16H29NO4S and a molecular weight of 331.48 g/mol. Its IUPAC name is cycloheptyl (2R)-1-propylsulfonylpiperidine-2-carboxylate.

Molecular Properties

Compound Namecycloheptyl (2R)-1-propylsulfonylpiperidine-2-carboxylate
PubChem CID97027992
Molecular FormulaC16H29NO4S
Molecular Weight331.48 g/mol
Exact Mass331.18
IUPAC Namecycloheptyl (2R)-1-propylsulfonylpiperidine-2-carboxylate
SMILESCCCS(=O)(=O)N1CCCC[C@@H]1C(=O)OC1CCCCCC1
InChIInChI=1S/C16H29NO4S/c1-2-13-22(19,20)17-12-8-7-11-15(17)16(18)21-14-9-5-3-4-6-10-14/h14-15H,2-13H2,1H3/t15-/m1/s1
InChIKeyHLMHXYQHMNBXHM-OAHLLOKOSA-N
XLogP2.85
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.48
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

azocan-1-yl-(1-propylsulfonylpiperidin-2-yl)methanone
CID 56798256
(2S)-1-propylsulfonylpyrrolidine-2-carboxylic acid
CID 7131642
methyl (2R)-1-(2-methylsulfonylethylsulfonyl)piperidine-2-carboxylate
CID 79830884
methyl 1-(2-methylsulfonylethylsulfonyl)piperidine-2-carboxylate
CID 79005471
3-(2-ethoxycarbonylpiperidin-1-yl)sulfonylpropanoic acid
CID 43648308
(1-propylsulfonylpiperidin-2-yl)methanol
CID 43574448
(4-carbamoylphenyl)methyl (2S)-1-propylsulfonylpyrrolidine-2-carboxylate
CID 41489854
(4-carbamoylphenyl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate
CID 42929005
ethyl 1-[2-(1-propylsulfonylpyrrolidine-2-carbonyl)oxyacetyl]piperidine-4-carboxylate
CID 55442436
methyl (2R)-1-(3-methylbutylsulfonyl)piperidine-2-carboxylate
CID 79830883
methyl 1-(3-methoxypropylsulfonyl)piperidine-2-carboxylate
CID 78954390
3-[methyl-[(2R)-1-propylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
CID 97098894

Frequently Asked Questions

What is the IUPAC name of cycloheptyl (2R)-1-propylsulfonylpiperidine-2-carboxylate?
The IUPAC name of cycloheptyl (2R)-1-propylsulfonylpiperidine-2-carboxylate (CID 97027992) is cycloheptyl (2R)-1-propylsulfonylpiperidine-2-carboxylate.
What is the SMILES notation for cycloheptyl (2R)-1-propylsulfonylpiperidine-2-carboxylate?
The canonical SMILES for cycloheptyl (2R)-1-propylsulfonylpiperidine-2-carboxylate is CCCS(=O)(=O)N1CCCC[C@@H]1C(=O)OC1CCCCCC1.
What is the InChIKey of cycloheptyl (2R)-1-propylsulfonylpiperidine-2-carboxylate?
The InChIKey is HLMHXYQHMNBXHM-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H29NO4S/c1-2-13-22(19,20)17-12-8-7-11-15(17)16(18)21-14-9-5-3-4-6-10-14/h14-15H,2-13H2,1H3/t15-/m1/s1.
What are the key properties of cycloheptyl (2R)-1-propylsulfonylpiperidine-2-carboxylate?
cycloheptyl (2R)-1-propylsulfonylpiperidine-2-carboxylate has a molecular weight of 331.48 g/mol, XLogP of 2.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cycloheptyl (2R)-1-propylsulfonylpiperidine-2-carboxylate is sourced from PubChem (CID 97027992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).