ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate

C12H23NO4 — CID 121011286

IUPACethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate
SMILESCCOC(=O)CC(C)NC(C)CC(=O)OCC
InChIInChI=1S/C12H23NO4/c1-5-16-11(14)7-9(3)13-10(4)8-12(15)17-6-2/h9-10,13H,5-8H2,1-4H3
InChIKeyCZTDGMJSLCTQJK-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.26
Rot. Bonds8

About ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate

ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate (PubChem CID 121011286) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate.

Molecular Properties

Compound Nameethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate
PubChem CID121011286
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nameethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate
SMILESCCOC(=O)CC(C)NC(C)CC(=O)OCC
InChIInChI=1S/C12H23NO4/c1-5-16-11(14)7-9(3)13-10(4)8-12(15)17-6-2/h9-10,13H,5-8H2,1-4H3
InChIKeyCZTDGMJSLCTQJK-UHFFFAOYSA-N
XLogP1.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(1-hydroxy-3-methylbutan-2-yl)amino]butanoate
CID 79250594
ethyl 3-[[(1R)-1-cycloheptylethyl]amino]butanoate
CID 81391748
ethyl 3-[[(1S)-1-(4-methylphenyl)ethyl]amino]butanoate
CID 81356889
ethyl 3-[(4-ethoxy-4-oxobutyl)amino]butanoate
CID 64579524
ethyl 3-(pyrrol-1-ylamino)butanoate
CID 79100098
ethyl 4-amino-3-(butan-2-ylamino)-4-oxobutanoate
CID 66432765
ethyl 3-[[(1S)-1-(furan-2-yl)ethyl]amino]butanoate
CID 81399972
ethyl (3R)-3-methylpentanoate
CID 7567160
ethyl 6-amino-3,4-dimethyl-6-oxohexanoate
CID 59188853
3-[(1-ethoxy-1-oxopropan-2-yl)amino]butanoic acid
CID 61498801
methyl (3R)-3-(ethoxycarbonylamino)butanoate
CID 102236477
diethyl propanedioate;3-methylpentane
CID 174912983

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate?
The IUPAC name of ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate (CID 121011286) is ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate.
What is the SMILES notation for ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate?
The canonical SMILES for ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate is CCOC(=O)CC(C)NC(C)CC(=O)OCC.
What is the InChIKey of ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate?
The InChIKey is CZTDGMJSLCTQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-5-16-11(14)7-9(3)13-10(4)8-12(15)17-6-2/h9-10,13H,5-8H2,1-4H3.
What are the key properties of ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate?
ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate has a molecular weight of 245.32 g/mol, XLogP of 1.26, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-ethoxy-4-oxobutan-2-yl)amino]butanoate is sourced from PubChem (CID 121011286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).