ethyl 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoate

C14H19F2NO3 — CID 64721123

IUPACethyl 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoate
SMILESCCOC(=O)C(C)(N)CC(C)Oc1ccc(F)c(F)c1
InChIInChI=1S/C14H19F2NO3/c1-4-19-13(18)14(3,17)8-9(2)20-10-5-6-11(15)12(16)7-10/h5-7,9H,4,8,17H2,1-3H3
InChIKeyZUXVVCLGWOOTJQ-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.40
Rot. Bonds6

About ethyl 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoate

ethyl 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoate (PubChem CID 64721123) has the molecular formula C14H19F2NO3 and a molecular weight of 287.31 g/mol. Its IUPAC name is ethyl 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoate.

Molecular Properties

Compound Nameethyl 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoate
PubChem CID64721123
Molecular FormulaC14H19F2NO3
Molecular Weight287.31 g/mol
Exact Mass287.13
IUPAC Nameethyl 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoate
SMILESCCOC(=O)C(C)(N)CC(C)Oc1ccc(F)c(F)c1
InChIInChI=1S/C14H19F2NO3/c1-4-19-13(18)14(3,17)8-9(2)20-10-5-6-11(15)12(16)7-10/h5-7,9H,4,8,17H2,1-3H3
InChIKeyZUXVVCLGWOOTJQ-UHFFFAOYSA-N
XLogP2.40
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoic acid
CID 64719345
ethyl 2-amino-4-(4-methoxyphenoxy)-2-methylpentanoate
CID 64706659
methyl 2-amino-4-(4-ethoxyphenoxy)-2-methylpentanoate
CID 64708683
methyl 2-amino-2-methyl-4-(3-methylphenoxy)pentanoate
CID 64708498
ethyl 2-amino-4-(2,3-dimethylphenoxy)-2-methylpentanoate
CID 64707450
2-(cyclopropylamino)-4-(3,4-difluorophenoxy)-2-methylpentanoic acid
CID 64720679
4-(3,4-difluorophenoxy)pentan-2-one
CID 64698357
2-(3,4-difluorophenoxy)propan-1-amine;hydrochloride
CID 86262702
2-amino-2-methyl-4-(3-methyl-4-propan-2-ylphenoxy)pentanamide
CID 64706427
2-(3,4-difluorophenoxy)-N-ethylpropan-1-amine
CID 62485370
ethyl 4-(3-fluorophenoxy)-2-methyl-2-(methylamino)pentanoate
CID 64706858
ethyl 2-amino-4-butoxy-2-methylpentanoate
CID 64708941

Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoate?
The IUPAC name of ethyl 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoate (CID 64721123) is ethyl 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoate.
What is the SMILES notation for ethyl 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoate?
The canonical SMILES for ethyl 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoate is CCOC(=O)C(C)(N)CC(C)Oc1ccc(F)c(F)c1.
What is the InChIKey of ethyl 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoate?
The InChIKey is ZUXVVCLGWOOTJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19F2NO3/c1-4-19-13(18)14(3,17)8-9(2)20-10-5-6-11(15)12(16)7-10/h5-7,9H,4,8,17H2,1-3H3.
What are the key properties of ethyl 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoate?
ethyl 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoate has a molecular weight of 287.31 g/mol, XLogP of 2.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-(3,4-difluorophenoxy)-2-methylpentanoate is sourced from PubChem (CID 64721123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).