methyl 1-[2-(2-oxoazepan-1-yl)acetyl]piperidine-4-carboxylate

C15H24N2O4 — CID 43404791

IUPACmethyl 1-[2-(2-oxoazepan-1-yl)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CN2CCCCCC2=O)CC1
InChIInChI=1S/C15H24N2O4/c1-21-15(20)12-6-9-16(10-7-12)14(19)11-17-8-4-2-3-5-13(17)18/h12H,2-11H2,1H3
InChIKeyBJFPHFMFDGPQDM-UHFFFAOYSA-N
MW296.37 g/mol
LogP0.80
Rot. Bonds3

About methyl 1-[2-(2-oxoazepan-1-yl)acetyl]piperidine-4-carboxylate

methyl 1-[2-(2-oxoazepan-1-yl)acetyl]piperidine-4-carboxylate (PubChem CID 43404791) has the molecular formula C15H24N2O4 and a molecular weight of 296.37 g/mol. Its IUPAC name is methyl 1-[2-(2-oxoazepan-1-yl)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(2-oxoazepan-1-yl)acetyl]piperidine-4-carboxylate
PubChem CID43404791
Molecular FormulaC15H24N2O4
Molecular Weight296.37 g/mol
Exact Mass296.17
IUPAC Namemethyl 1-[2-(2-oxoazepan-1-yl)acetyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)CN2CCCCCC2=O)CC1
InChIInChI=1S/C15H24N2O4/c1-21-15(20)12-6-9-16(10-7-12)14(19)11-17-8-4-2-3-5-13(17)18/h12H,2-11H2,1H3
InChIKeyBJFPHFMFDGPQDM-UHFFFAOYSA-N
XLogP0.80
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(2-oxoazepan-1-yl)acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(2-oxoazepan-1-yl)acetyl]piperidine-4-carboxylate (CID 43404791) is methyl 1-[2-(2-oxoazepan-1-yl)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(2-oxoazepan-1-yl)acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(2-oxoazepan-1-yl)acetyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)CN2CCCCCC2=O)CC1.
What is the InChIKey of methyl 1-[2-(2-oxoazepan-1-yl)acetyl]piperidine-4-carboxylate?
The InChIKey is BJFPHFMFDGPQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4/c1-21-15(20)12-6-9-16(10-7-12)14(19)11-17-8-4-2-3-5-13(17)18/h12H,2-11H2,1H3.
What are the key properties of methyl 1-[2-(2-oxoazepan-1-yl)acetyl]piperidine-4-carboxylate?
methyl 1-[2-(2-oxoazepan-1-yl)acetyl]piperidine-4-carboxylate has a molecular weight of 296.37 g/mol, XLogP of 0.80, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(2-oxoazepan-1-yl)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 43404791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).