ethyl 3-[(1,1-difluoro-4-oxobutan-2-yl)amino]propanoate;methoxyethane

C12H23F2NO4 — CID 155731810

IUPACethyl 3-[(1,1-difluoro-4-oxobutan-2-yl)amino]propanoate;methoxyethane
SMILESCCOC.CCOC(=O)CCNC(CC=O)C(F)F
InChIInChI=1S/C9H15F2NO3.C3H8O/c1-2-15-8(14)3-5-12-7(4-6-13)9(10)11;1-3-4-2/h6-7,9,12H,2-5H2,1H3;3H2,1-2H3
InChIKeyDHVHDBXWHMBPCZ-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.40
Rot. Bonds9

About ethyl 3-[(1,1-difluoro-4-oxobutan-2-yl)amino]propanoate;methoxyethane

ethyl 3-[(1,1-difluoro-4-oxobutan-2-yl)amino]propanoate;methoxyethane (PubChem CID 155731810) has the molecular formula C12H23F2NO4 and a molecular weight of 283.31 g/mol. Its IUPAC name is ethyl 3-[(1,1-difluoro-4-oxobutan-2-yl)amino]propanoate;methoxyethane.

Molecular Properties

Compound Nameethyl 3-[(1,1-difluoro-4-oxobutan-2-yl)amino]propanoate;methoxyethane
PubChem CID155731810
Molecular FormulaC12H23F2NO4
Molecular Weight283.31 g/mol
Exact Mass283.16
IUPAC Nameethyl 3-[(1,1-difluoro-4-oxobutan-2-yl)amino]propanoate;methoxyethane
SMILESCCOC.CCOC(=O)CCNC(CC=O)C(F)F
InChIInChI=1S/C9H15F2NO3.C3H8O/c1-2-15-8(14)3-5-12-7(4-6-13)9(10)11;1-3-4-2/h6-7,9,12H,2-5H2,1H3;3H2,1-2H3
InChIKeyDHVHDBXWHMBPCZ-UHFFFAOYSA-N
XLogP1.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(1-hydroxy-3-methylbutan-2-yl)amino]propanoate
CID 79250354
methyl 2-[(3-ethoxy-3-oxopropyl)amino]propanoate
CID 61499632
ethyl 3-(2-hydroxypropylamino)propanoate
CID 43389838
ethyl 4,4-difluoro-3-formamidobutanoate
CID 174664556
ethyl 3-[[1-(methylamino)-1-oxopropan-2-yl]amino]propanoate
CID 61464453
ethyl 4-[(1-methoxy-1-oxopropan-2-yl)amino]butanoate
CID 64580670
ethyl 3-[(1-hydroxy-4-methylpentan-2-yl)amino]propanoate
CID 61246589
ethyl 3-[(4-ethoxy-4-oxobutyl)amino]butanoate
CID 64579524
methyl 3-(2-methylpentan-3-ylamino)propanoate
CID 43774714
ethyl 3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]propanoate
CID 81348224
2-[(3-methoxy-3-oxopropyl)amino]-4-oxobutanoic acid
CID 87310434
ethyl 3-[[3-oxo-3-(propan-2-ylamino)propyl]amino]propanoate
CID 62625377

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1,1-difluoro-4-oxobutan-2-yl)amino]propanoate;methoxyethane?
The IUPAC name of ethyl 3-[(1,1-difluoro-4-oxobutan-2-yl)amino]propanoate;methoxyethane (CID 155731810) is ethyl 3-[(1,1-difluoro-4-oxobutan-2-yl)amino]propanoate;methoxyethane.
What is the SMILES notation for ethyl 3-[(1,1-difluoro-4-oxobutan-2-yl)amino]propanoate;methoxyethane?
The canonical SMILES for ethyl 3-[(1,1-difluoro-4-oxobutan-2-yl)amino]propanoate;methoxyethane is CCOC.CCOC(=O)CCNC(CC=O)C(F)F.
What is the InChIKey of ethyl 3-[(1,1-difluoro-4-oxobutan-2-yl)amino]propanoate;methoxyethane?
The InChIKey is DHVHDBXWHMBPCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F2NO3.C3H8O/c1-2-15-8(14)3-5-12-7(4-6-13)9(10)11;1-3-4-2/h6-7,9,12H,2-5H2,1H3;3H2,1-2H3.
What are the key properties of ethyl 3-[(1,1-difluoro-4-oxobutan-2-yl)amino]propanoate;methoxyethane?
ethyl 3-[(1,1-difluoro-4-oxobutan-2-yl)amino]propanoate;methoxyethane has a molecular weight of 283.31 g/mol, XLogP of 1.40, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1,1-difluoro-4-oxobutan-2-yl)amino]propanoate;methoxyethane is sourced from PubChem (CID 155731810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).