ethyl 2-(2-aminoacetyl)azepane-1-carboxylate

C11H20N2O3 — CID 115006837

IUPACethyl 2-(2-aminoacetyl)azepane-1-carboxylate
SMILESCCOC(=O)N1CCCCCC1C(=O)CN
InChIInChI=1S/C11H20N2O3/c1-2-16-11(15)13-7-5-3-4-6-9(13)10(14)8-12/h9H,2-8,12H2,1H3
InChIKeyIKEMWPXGFYIXNZ-UHFFFAOYSA-N
MW228.29 g/mol
LogP0.92
Rot. Bonds3

About ethyl 2-(2-aminoacetyl)azepane-1-carboxylate

ethyl 2-(2-aminoacetyl)azepane-1-carboxylate (PubChem CID 115006837) has the molecular formula C11H20N2O3 and a molecular weight of 228.29 g/mol. Its IUPAC name is ethyl 2-(2-aminoacetyl)azepane-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-aminoacetyl)azepane-1-carboxylate
PubChem CID115006837
Molecular FormulaC11H20N2O3
Molecular Weight228.29 g/mol
Exact Mass228.15
IUPAC Nameethyl 2-(2-aminoacetyl)azepane-1-carboxylate
SMILESCCOC(=O)N1CCCCCC1C(=O)CN
InChIInChI=1S/C11H20N2O3/c1-2-16-11(15)13-7-5-3-4-6-9(13)10(14)8-12/h9H,2-8,12H2,1H3
InChIKeyIKEMWPXGFYIXNZ-UHFFFAOYSA-N
XLogP0.92
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethoxycarbonylpiperidine-2-carboxylate
CID 71341440
ethyl 2-[2-(methylamino)acetyl]pyrrolidine-1-carboxylate
CID 12515616
(2S)-1-ethoxycarbonylpyrrolidine-2-carboxylic acid
CID 1263680
methyl 2-(2-chloroacetyl)azepane-1-carboxylate
CID 104701440
ethyl 2-(dimethylcarbamoyl)pyrrolidine-1-carboxylate
CID 60700666
1-[2-(2-aminoacetyl)piperidin-1-yl]-2,2,2-trifluoroethanone
CID 115006809
ethyl (2S)-2-ethoxypiperidine-1-carboxylate
CID 92983244
2-O-tert-butyl 1-O-ethyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 66902636
(2R)-1-butoxycarbonylpiperidine-2-carboxylic acid
CID 70196600
CID 59417753
CID 59417753
ethyl 1-(pyrrolidine-1-carbonyl)piperidine-2-carboxylate
CID 113331358
tert-butyl 2-(3-oxobutanoyl)piperidine-1-carboxylate
CID 82667344

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-aminoacetyl)azepane-1-carboxylate?
The IUPAC name of ethyl 2-(2-aminoacetyl)azepane-1-carboxylate (CID 115006837) is ethyl 2-(2-aminoacetyl)azepane-1-carboxylate.
What is the SMILES notation for ethyl 2-(2-aminoacetyl)azepane-1-carboxylate?
The canonical SMILES for ethyl 2-(2-aminoacetyl)azepane-1-carboxylate is CCOC(=O)N1CCCCCC1C(=O)CN.
What is the InChIKey of ethyl 2-(2-aminoacetyl)azepane-1-carboxylate?
The InChIKey is IKEMWPXGFYIXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O3/c1-2-16-11(15)13-7-5-3-4-6-9(13)10(14)8-12/h9H,2-8,12H2,1H3.
What are the key properties of ethyl 2-(2-aminoacetyl)azepane-1-carboxylate?
ethyl 2-(2-aminoacetyl)azepane-1-carboxylate has a molecular weight of 228.29 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-aminoacetyl)azepane-1-carboxylate is sourced from PubChem (CID 115006837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).