methyl 1-piperidin-1-ylsulfonylazepane-3-carboxylate

C13H24N2O4S — CID 57416008

IUPACmethyl 1-piperidin-1-ylsulfonylazepane-3-carboxylate
SMILESCOC(=O)C1CCCCN(S(=O)(=O)N2CCCCC2)C1
InChIInChI=1S/C13H24N2O4S/c1-19-13(16)12-7-3-6-10-15(11-12)20(17,18)14-8-4-2-5-9-14/h12H,2-11H2,1H3
InChIKeyFLIXNNLKHQPJNH-UHFFFAOYSA-N
MW304.41 g/mol
LogP0.99
Rot. Bonds3

About methyl 1-piperidin-1-ylsulfonylazepane-3-carboxylate

methyl 1-piperidin-1-ylsulfonylazepane-3-carboxylate (PubChem CID 57416008) has the molecular formula C13H24N2O4S and a molecular weight of 304.41 g/mol. Its IUPAC name is methyl 1-piperidin-1-ylsulfonylazepane-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-piperidin-1-ylsulfonylazepane-3-carboxylate
PubChem CID57416008
Molecular FormulaC13H24N2O4S
Molecular Weight304.41 g/mol
Exact Mass304.15
IUPAC Namemethyl 1-piperidin-1-ylsulfonylazepane-3-carboxylate
SMILESCOC(=O)C1CCCCN(S(=O)(=O)N2CCCCC2)C1
InChIInChI=1S/C13H24N2O4S/c1-19-13(16)12-7-3-6-10-15(11-12)20(17,18)14-8-4-2-5-9-14/h12H,2-11H2,1H3
InChIKeyFLIXNNLKHQPJNH-UHFFFAOYSA-N
XLogP0.99
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (3S)-1-piperidin-1-ylsulfonylpiperidine-3-carboxylate
CID 79033124
methyl (3S)-1-(methylsulfamoyl)piperidine-3-carboxylate
CID 104978218
ethyl (3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylate
CID 81318780
methyl (3S)-1-propan-2-ylsulfonylpiperidine-3-carboxylate
CID 79032500
1-[1-(azepan-1-ylsulfonyl)piperidin-3-yl]ethanone
CID 63846938
methyl 1-[(3R)-3-aminopiperidin-1-yl]sulfonylpiperidine-4-carboxylate
CID 102984420
methyl 1-cyclopentylsulfonylpyrrolidine-3-carboxylate
CID 115602676
methyl (3S)-1-(difluoromethylsulfonyl)piperidine-3-carboxylate
CID 79032540
methyl (3S)-1-(methoxycarbonylsulfamoyl)piperidine-3-carboxylate
CID 104929271
methyl (2R)-1-pyrrolidin-1-ylsulfonylpiperidine-2-carboxylate
CID 79830606
1-piperidin-1-ylsulfonylpiperidine-3-carboxamide
CID 47149029
(3R)-1-pyrrolidin-1-ylsulfonylpiperidine-3-carboxylic acid
CID 28784068

Frequently Asked Questions

What is the IUPAC name of methyl 1-piperidin-1-ylsulfonylazepane-3-carboxylate?
The IUPAC name of methyl 1-piperidin-1-ylsulfonylazepane-3-carboxylate (CID 57416008) is methyl 1-piperidin-1-ylsulfonylazepane-3-carboxylate.
What is the SMILES notation for methyl 1-piperidin-1-ylsulfonylazepane-3-carboxylate?
The canonical SMILES for methyl 1-piperidin-1-ylsulfonylazepane-3-carboxylate is COC(=O)C1CCCCN(S(=O)(=O)N2CCCCC2)C1.
What is the InChIKey of methyl 1-piperidin-1-ylsulfonylazepane-3-carboxylate?
The InChIKey is FLIXNNLKHQPJNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O4S/c1-19-13(16)12-7-3-6-10-15(11-12)20(17,18)14-8-4-2-5-9-14/h12H,2-11H2,1H3.
What are the key properties of methyl 1-piperidin-1-ylsulfonylazepane-3-carboxylate?
methyl 1-piperidin-1-ylsulfonylazepane-3-carboxylate has a molecular weight of 304.41 g/mol, XLogP of 0.99, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-piperidin-1-ylsulfonylazepane-3-carboxylate is sourced from PubChem (CID 57416008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).