ethyl 5-amino-4-oxohexanoate

C8H15NO3 — CID 76602913

IUPACethyl 5-amino-4-oxohexanoate
SMILESCCOC(=O)CCC(=O)C(C)N
InChIInChI=1S/C8H15NO3/c1-3-12-8(11)5-4-7(10)6(2)9/h6H,3-5,9H2,1-2H3
InChIKeySCUZPVDFCBSIKJ-UHFFFAOYSA-N
MW173.21 g/mol
LogP0.25
Rot. Bonds5

About ethyl 5-amino-4-oxohexanoate

ethyl 5-amino-4-oxohexanoate (PubChem CID 76602913) has the molecular formula C8H15NO3 and a molecular weight of 173.21 g/mol. Its IUPAC name is ethyl 5-amino-4-oxohexanoate.

Molecular Properties

Compound Nameethyl 5-amino-4-oxohexanoate
PubChem CID76602913
Molecular FormulaC8H15NO3
Molecular Weight173.21 g/mol
Exact Mass173.11
IUPAC Nameethyl 5-amino-4-oxohexanoate
SMILESCCOC(=O)CCC(=O)C(C)N
InChIInChI=1S/C8H15NO3/c1-3-12-8(11)5-4-7(10)6(2)9/h6H,3-5,9H2,1-2H3
InChIKeySCUZPVDFCBSIKJ-UHFFFAOYSA-N
XLogP0.25
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.21
LogP ≤ 50.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 5-ethoxy-4-oxohexanoate
CID 66324240
ethyl 5-methoxy-4-oxoheptanoate
CID 116727981
1-O-ethyl 4-O-(2-methylbutyl) butanedioate
CID 523525
4-O-(2,4-dimethylpentan-3-yl) 1-O-ethyl butanedioate
CID 91713409
4-O-ethyl 1-O-methyl butanedioate
CID 522068
diethyl (4R,5S)-4,5-diaminooctanedioate;dihydrochloride
CID 23545214
ethyl (1,2-13C2)butanoate
CID 157463359
diethyl hexanedioate
CID 160747628
ethyl butanoate
CID 7762
ethyl (5S)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxohexanoate
CID 15674439
(3-ethoxy-3-oxopropyl) 2-methylpropanoate
CID 59093040
diethyl (2S)-2-methylpentanedioate
CID 89120789

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-4-oxohexanoate?
The IUPAC name of ethyl 5-amino-4-oxohexanoate (CID 76602913) is ethyl 5-amino-4-oxohexanoate.
What is the SMILES notation for ethyl 5-amino-4-oxohexanoate?
The canonical SMILES for ethyl 5-amino-4-oxohexanoate is CCOC(=O)CCC(=O)C(C)N.
What is the InChIKey of ethyl 5-amino-4-oxohexanoate?
The InChIKey is SCUZPVDFCBSIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3/c1-3-12-8(11)5-4-7(10)6(2)9/h6H,3-5,9H2,1-2H3.
What are the key properties of ethyl 5-amino-4-oxohexanoate?
ethyl 5-amino-4-oxohexanoate has a molecular weight of 173.21 g/mol, XLogP of 0.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-4-oxohexanoate is sourced from PubChem (CID 76602913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).