ethyl 2-amino-3-[(2,2-difluoro-3-hydroxypropyl)amino]-3-oxopropanoate

C8H14F2N2O4 — CID 106176979

IUPACethyl 2-amino-3-[(2,2-difluoro-3-hydroxypropyl)amino]-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)NCC(F)(F)CO
InChIInChI=1S/C8H14F2N2O4/c1-2-16-7(15)5(11)6(14)12-3-8(9,10)4-13/h5,13H,2-4,11H2,1H3,(H,12,14)
InChIKeyLCGVMSDZDMVIJX-UHFFFAOYSA-N
MW240.21 g/mol
LogP-1.38
Rot. Bonds6

About ethyl 2-amino-3-[(2,2-difluoro-3-hydroxypropyl)amino]-3-oxopropanoate

ethyl 2-amino-3-[(2,2-difluoro-3-hydroxypropyl)amino]-3-oxopropanoate (PubChem CID 106176979) has the molecular formula C8H14F2N2O4 and a molecular weight of 240.21 g/mol. Its IUPAC name is ethyl 2-amino-3-[(2,2-difluoro-3-hydroxypropyl)amino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 2-amino-3-[(2,2-difluoro-3-hydroxypropyl)amino]-3-oxopropanoate
PubChem CID106176979
Molecular FormulaC8H14F2N2O4
Molecular Weight240.21 g/mol
Exact Mass240.09
IUPAC Nameethyl 2-amino-3-[(2,2-difluoro-3-hydroxypropyl)amino]-3-oxopropanoate
SMILESCCOC(=O)C(N)C(=O)NCC(F)(F)CO
InChIInChI=1S/C8H14F2N2O4/c1-2-16-7(15)5(11)6(14)12-3-8(9,10)4-13/h5,13H,2-4,11H2,1H3,(H,12,14)
InChIKeyLCGVMSDZDMVIJX-UHFFFAOYSA-N
XLogP-1.38
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.21
LogP ≤ 5-1.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-amino-3-[[2,2-dimethyl-3-(methylamino)-3-oxopropyl]amino]-3-oxopropanoate
CID 114167338
2-amino-N-(2,2-difluoro-3-hydroxypropyl)-4-methylpentanamide
CID 106176696
ethyl 2-amino-3-[[3-(dimethylamino)-2-hydroxy-2-methylpropyl]amino]-3-oxopropanoate
CID 106148353
N-(2,2-difluoro-3-hydroxypropyl)-3-methyl-2-sulfanylbutanamide
CID 106173312
2-amino-N-(2,2-difluoro-3-hydroxypropyl)pent-4-enamide
CID 106176820
ethyl (2R)-2-amino-4,4,4-trifluoro-3-oxobutanoate
CID 124559893
ethyl 3-[(2,2-difluoro-3-hydroxypropyl)amino]propanoate
CID 106175942
2-methylpropyl N-(2,2-difluoro-3-hydroxypropyl)carbamate
CID 106169028
ethyl 2-amino-3-[2-(2-hydroxyethyl)pentylamino]-3-oxopropanoate
CID 106116797
ethyl 2-amino-3-(3-methylpentan-3-ylamino)-3-oxopropanoate
CID 106328522
N-(2,2-difluoro-3-hydroxypropyl)-2-propoxyacetamide
CID 104858090
3-amino-N-(2,2-difluoro-3-hydroxypropyl)-4,4-dimethylpentanamide
CID 106176749

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-3-[(2,2-difluoro-3-hydroxypropyl)amino]-3-oxopropanoate?
The IUPAC name of ethyl 2-amino-3-[(2,2-difluoro-3-hydroxypropyl)amino]-3-oxopropanoate (CID 106176979) is ethyl 2-amino-3-[(2,2-difluoro-3-hydroxypropyl)amino]-3-oxopropanoate.
What is the SMILES notation for ethyl 2-amino-3-[(2,2-difluoro-3-hydroxypropyl)amino]-3-oxopropanoate?
The canonical SMILES for ethyl 2-amino-3-[(2,2-difluoro-3-hydroxypropyl)amino]-3-oxopropanoate is CCOC(=O)C(N)C(=O)NCC(F)(F)CO.
What is the InChIKey of ethyl 2-amino-3-[(2,2-difluoro-3-hydroxypropyl)amino]-3-oxopropanoate?
The InChIKey is LCGVMSDZDMVIJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14F2N2O4/c1-2-16-7(15)5(11)6(14)12-3-8(9,10)4-13/h5,13H,2-4,11H2,1H3,(H,12,14).
What are the key properties of ethyl 2-amino-3-[(2,2-difluoro-3-hydroxypropyl)amino]-3-oxopropanoate?
ethyl 2-amino-3-[(2,2-difluoro-3-hydroxypropyl)amino]-3-oxopropanoate has a molecular weight of 240.21 g/mol, XLogP of -1.38, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-3-[(2,2-difluoro-3-hydroxypropyl)amino]-3-oxopropanoate is sourced from PubChem (CID 106176979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).