methyl 1-(azepane-1-carbonyl)piperidine-3-carboxylate

C14H24N2O3 — CID 113330700

IUPACmethyl 1-(azepane-1-carbonyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)N2CCCCCC2)C1
InChIInChI=1S/C14H24N2O3/c1-19-13(17)12-7-6-10-16(11-12)14(18)15-8-4-2-3-5-9-15/h12H,2-11H2,1H3
InChIKeyIYGBAHFSSWSTQK-UHFFFAOYSA-N
MW268.36 g/mol
LogP1.87
Rot. Bonds1

About methyl 1-(azepane-1-carbonyl)piperidine-3-carboxylate

methyl 1-(azepane-1-carbonyl)piperidine-3-carboxylate (PubChem CID 113330700) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is methyl 1-(azepane-1-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(azepane-1-carbonyl)piperidine-3-carboxylate
PubChem CID113330700
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Namemethyl 1-(azepane-1-carbonyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)N2CCCCCC2)C1
InChIInChI=1S/C14H24N2O3/c1-19-13(17)12-7-6-10-16(11-12)14(18)15-8-4-2-3-5-9-15/h12H,2-11H2,1H3
InChIKeyIYGBAHFSSWSTQK-UHFFFAOYSA-N
XLogP1.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(piperidine-1-carbonyl)pyrrolidine-3-carboxylate
CID 112732527
(3R)-1-(4-methoxycarbonylpiperidine-1-carbonyl)piperidine-3-carboxylic acid
CID 81127706
methyl 1-carbamoylpiperidine-3-carboxylate
CID 66776661
methyl 1-(3-methylpiperidine-1-carbonyl)piperidine-4-carboxylate
CID 79162947
methyl (3S)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate
CID 78919329
1-(3-methoxycarbonylpiperidine-1-carbonyl)piperidine-2-carboxylic acid
CID 115535285
1-(3-methoxycarbonylpiperidine-1-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 115535303
methyl 1-(2-hydroxy-2-methylpropanoyl)piperidine-3-carboxylate
CID 103430283
3-(3-methoxycarbonylpiperidin-1-yl)-3-oxopropanoic acid
CID 115538673
methyl (3S)-1-[(2R)-2-aminopropanoyl]piperidine-3-carboxylate
CID 124508484
4-(3-methoxycarbonylpiperidin-1-yl)-4-oxobutanoic acid
CID 110465779
methyl 1-(oxane-4-carbonyl)piperidine-3-carboxylate
CID 78919120

Frequently Asked Questions

What is the IUPAC name of methyl 1-(azepane-1-carbonyl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(azepane-1-carbonyl)piperidine-3-carboxylate (CID 113330700) is methyl 1-(azepane-1-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(azepane-1-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(azepane-1-carbonyl)piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)N2CCCCCC2)C1.
What is the InChIKey of methyl 1-(azepane-1-carbonyl)piperidine-3-carboxylate?
The InChIKey is IYGBAHFSSWSTQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-19-13(17)12-7-6-10-16(11-12)14(18)15-8-4-2-3-5-9-15/h12H,2-11H2,1H3.
What are the key properties of methyl 1-(azepane-1-carbonyl)piperidine-3-carboxylate?
methyl 1-(azepane-1-carbonyl)piperidine-3-carboxylate has a molecular weight of 268.36 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(azepane-1-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 113330700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).