ethyl 2-[cyclopropyl-(2-oxoazepan-4-yl)amino]acetate

C13H22N2O3 — CID 63887111

IUPACethyl 2-[cyclopropyl-(2-oxoazepan-4-yl)amino]acetate
SMILESCCOC(=O)CN(C1CC1)C1CCCNC(=O)C1
InChIInChI=1S/C13H22N2O3/c1-2-18-13(17)9-15(10-5-6-10)11-4-3-7-14-12(16)8-11/h10-11H,2-9H2,1H3,(H,14,16)
InChIKeyWUEONOBXOGZMJU-UHFFFAOYSA-N
MW254.33 g/mol
LogP0.68
Rot. Bonds5

About ethyl 2-[cyclopropyl-(2-oxoazepan-4-yl)amino]acetate

ethyl 2-[cyclopropyl-(2-oxoazepan-4-yl)amino]acetate (PubChem CID 63887111) has the molecular formula C13H22N2O3 and a molecular weight of 254.33 g/mol. Its IUPAC name is ethyl 2-[cyclopropyl-(2-oxoazepan-4-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[cyclopropyl-(2-oxoazepan-4-yl)amino]acetate
PubChem CID63887111
Molecular FormulaC13H22N2O3
Molecular Weight254.33 g/mol
Exact Mass254.16
IUPAC Nameethyl 2-[cyclopropyl-(2-oxoazepan-4-yl)amino]acetate
SMILESCCOC(=O)CN(C1CC1)C1CCCNC(=O)C1
InChIInChI=1S/C13H22N2O3/c1-2-18-13(17)9-15(10-5-6-10)11-4-3-7-14-12(16)8-11/h10-11H,2-9H2,1H3,(H,14,16)
InChIKeyWUEONOBXOGZMJU-UHFFFAOYSA-N
XLogP0.68
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[cyclopropyl-(2-oxoazepan-4-yl)amino]acetate?
The IUPAC name of ethyl 2-[cyclopropyl-(2-oxoazepan-4-yl)amino]acetate (CID 63887111) is ethyl 2-[cyclopropyl-(2-oxoazepan-4-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[cyclopropyl-(2-oxoazepan-4-yl)amino]acetate?
The canonical SMILES for ethyl 2-[cyclopropyl-(2-oxoazepan-4-yl)amino]acetate is CCOC(=O)CN(C1CC1)C1CCCNC(=O)C1.
What is the InChIKey of ethyl 2-[cyclopropyl-(2-oxoazepan-4-yl)amino]acetate?
The InChIKey is WUEONOBXOGZMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3/c1-2-18-13(17)9-15(10-5-6-10)11-4-3-7-14-12(16)8-11/h10-11H,2-9H2,1H3,(H,14,16).
What are the key properties of ethyl 2-[cyclopropyl-(2-oxoazepan-4-yl)amino]acetate?
ethyl 2-[cyclopropyl-(2-oxoazepan-4-yl)amino]acetate has a molecular weight of 254.33 g/mol, XLogP of 0.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[cyclopropyl-(2-oxoazepan-4-yl)amino]acetate is sourced from PubChem (CID 63887111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).