ethyl 4-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate

C16H29N3O3 — CID 51073782

IUPACethyl 4-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(C)C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C16H29N3O3/c1-3-22-16(21)19-12-10-17(11-13-19)14(2)15(20)18-8-6-4-5-7-9-18/h14H,3-13H2,1-2H3
InChIKeyJVYZXYPWOSKSBI-UHFFFAOYSA-N
MW311.43 g/mol
LogP1.55
Rot. Bonds3

About ethyl 4-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate

ethyl 4-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate (PubChem CID 51073782) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is ethyl 4-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate
PubChem CID51073782
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Nameethyl 4-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(C)C(=O)N2CCCCCC2)CC1
InChIInChI=1S/C16H29N3O3/c1-3-22-16(21)19-12-10-17(11-13-19)14(2)15(20)18-8-6-4-5-7-9-18/h14H,3-13H2,1-2H3
InChIKeyJVYZXYPWOSKSBI-UHFFFAOYSA-N
XLogP1.55
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate (CID 51073782) is ethyl 4-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(C)C(=O)N2CCCCCC2)CC1.
What is the InChIKey of ethyl 4-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate?
The InChIKey is JVYZXYPWOSKSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-3-22-16(21)19-12-10-17(11-13-19)14(2)15(20)18-8-6-4-5-7-9-18/h14H,3-13H2,1-2H3.
What are the key properties of ethyl 4-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate?
ethyl 4-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate has a molecular weight of 311.43 g/mol, XLogP of 1.55, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-(azepan-1-yl)-1-oxopropan-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 51073782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).