ethyl 2,2-difluoro-3-[methoxy(methyl)amino]-3-phenylpropanoate

C13H17F2NO3 — CID 164675462

IUPACethyl 2,2-difluoro-3-[methoxy(methyl)amino]-3-phenylpropanoate
SMILESCCOC(=O)C(F)(F)C(c1ccccc1)N(C)OC
InChIInChI=1S/C13H17F2NO3/c1-4-19-12(17)13(14,15)11(16(2)18-3)10-8-6-5-7-9-10/h5-9,11H,4H2,1-3H3
InChIKeyZHCJTKGCOVXCBV-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.42
Rot. Bonds6

About ethyl 2,2-difluoro-3-[methoxy(methyl)amino]-3-phenylpropanoate

ethyl 2,2-difluoro-3-[methoxy(methyl)amino]-3-phenylpropanoate (PubChem CID 164675462) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is ethyl 2,2-difluoro-3-[methoxy(methyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-3-[methoxy(methyl)amino]-3-phenylpropanoate
PubChem CID164675462
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Nameethyl 2,2-difluoro-3-[methoxy(methyl)amino]-3-phenylpropanoate
SMILESCCOC(=O)C(F)(F)C(c1ccccc1)N(C)OC
InChIInChI=1S/C13H17F2NO3/c1-4-19-12(17)13(14,15)11(16(2)18-3)10-8-6-5-7-9-10/h5-9,11H,4H2,1-3H3
InChIKeyZHCJTKGCOVXCBV-UHFFFAOYSA-N
XLogP2.42
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Ethyl 3-amino-3-(4-fluorophenyl)propanoate hydrochloride
CID 16495255
(S)-ethyl 3-(4,4-difluorocyclohexanecarboxamido)-3-phenylpropanoate
CID 10131981
Ethyl 5-hydroxy-2-methyl-3-phenyl-5-(trifluoromethyl)tetrahydro-4-isoxazolecarboxylate
CID 2766902
Ethyl 3-amino-3-phenylpropanoate
CID 236379
Butaverine
CID 189889
2-Methyl-4-methylidene-3-phenyl-1,2-oxazolidin-5-one
CID 44409021
Ethyl 3-amino-3-(4-fluorophenyl)propanoate
CID 580124
(3R)-3-(dimethylamino)-3-phenylpropanoic acid
CID 28743062
Ethyl 3-amino-3-(2-fluorophenyl)propanoate
CID 580125
1-Piperidinepropionic acid, beta-phenyl-, methyl ester
CID 201865
beta-Alanine, 3-phenyl-, pentyl ester, hydrochloride, DL-
CID 3071047
beta-Alanine, 3-phenyl-, hexyl ester, hydrochloride, DL-
CID 3071049

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-3-[methoxy(methyl)amino]-3-phenylpropanoate?
The IUPAC name of ethyl 2,2-difluoro-3-[methoxy(methyl)amino]-3-phenylpropanoate (CID 164675462) is ethyl 2,2-difluoro-3-[methoxy(methyl)amino]-3-phenylpropanoate.
What is the SMILES notation for ethyl 2,2-difluoro-3-[methoxy(methyl)amino]-3-phenylpropanoate?
The canonical SMILES for ethyl 2,2-difluoro-3-[methoxy(methyl)amino]-3-phenylpropanoate is CCOC(=O)C(F)(F)C(c1ccccc1)N(C)OC.
What is the InChIKey of ethyl 2,2-difluoro-3-[methoxy(methyl)amino]-3-phenylpropanoate?
The InChIKey is ZHCJTKGCOVXCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-4-19-12(17)13(14,15)11(16(2)18-3)10-8-6-5-7-9-10/h5-9,11H,4H2,1-3H3.
What are the key properties of ethyl 2,2-difluoro-3-[methoxy(methyl)amino]-3-phenylpropanoate?
ethyl 2,2-difluoro-3-[methoxy(methyl)amino]-3-phenylpropanoate has a molecular weight of 273.28 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-3-[methoxy(methyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 164675462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).