ethyl 1-[2-(azepan-1-yl)acetyl]piperidine-4-carboxylate

C16H28N2O3 — CID 54814628

IUPACethyl 1-[2-(azepan-1-yl)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN2CCCCCC2)CC1
InChIInChI=1S/C16H28N2O3/c1-2-21-16(20)14-7-11-18(12-8-14)15(19)13-17-9-5-3-4-6-10-17/h14H,2-13H2,1H3
InChIKeySETRDBJSGYWPLL-UHFFFAOYSA-N
MW296.41 g/mol
LogP1.66
Rot. Bonds4

About ethyl 1-[2-(azepan-1-yl)acetyl]piperidine-4-carboxylate

ethyl 1-[2-(azepan-1-yl)acetyl]piperidine-4-carboxylate (PubChem CID 54814628) has the molecular formula C16H28N2O3 and a molecular weight of 296.41 g/mol. Its IUPAC name is ethyl 1-[2-(azepan-1-yl)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(azepan-1-yl)acetyl]piperidine-4-carboxylate
PubChem CID54814628
Molecular FormulaC16H28N2O3
Molecular Weight296.41 g/mol
Exact Mass296.21
IUPAC Nameethyl 1-[2-(azepan-1-yl)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN2CCCCCC2)CC1
InChIInChI=1S/C16H28N2O3/c1-2-21-16(20)14-7-11-18(12-8-14)15(19)13-17-9-5-3-4-6-10-17/h14H,2-13H2,1H3
InChIKeySETRDBJSGYWPLL-UHFFFAOYSA-N
XLogP1.66
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(azepan-1-yl)acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(azepan-1-yl)acetyl]piperidine-4-carboxylate (CID 54814628) is ethyl 1-[2-(azepan-1-yl)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(azepan-1-yl)acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(azepan-1-yl)acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CN2CCCCCC2)CC1.
What is the InChIKey of ethyl 1-[2-(azepan-1-yl)acetyl]piperidine-4-carboxylate?
The InChIKey is SETRDBJSGYWPLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O3/c1-2-21-16(20)14-7-11-18(12-8-14)15(19)13-17-9-5-3-4-6-10-17/h14H,2-13H2,1H3.
What are the key properties of ethyl 1-[2-(azepan-1-yl)acetyl]piperidine-4-carboxylate?
ethyl 1-[2-(azepan-1-yl)acetyl]piperidine-4-carboxylate has a molecular weight of 296.41 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(azepan-1-yl)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 54814628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).