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

C13H17F2NO3 — CID 64721367

IUPACmethyl 2-amino-4-(2,3-difluorophenoxy)-2-methylpentanoate
SMILESCOC(=O)C(C)(N)CC(C)Oc1cccc(F)c1F
InChIInChI=1S/C13H17F2NO3/c1-8(7-13(2,16)12(17)18-3)19-10-6-4-5-9(14)11(10)15/h4-6,8H,7,16H2,1-3H3
InChIKeyMOPJSDVDKXAKBS-UHFFFAOYSA-N
MW273.28 g/mol
LogP2.01
Rot. Bonds5

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

methyl 2-amino-4-(2,3-difluorophenoxy)-2-methylpentanoate (PubChem CID 64721367) has the molecular formula C13H17F2NO3 and a molecular weight of 273.28 g/mol. Its IUPAC name is methyl 2-amino-4-(2,3-difluorophenoxy)-2-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(2,3-difluorophenoxy)-2-methylpentanoate
PubChem CID64721367
Molecular FormulaC13H17F2NO3
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Namemethyl 2-amino-4-(2,3-difluorophenoxy)-2-methylpentanoate
SMILESCOC(=O)C(C)(N)CC(C)Oc1cccc(F)c1F
InChIInChI=1S/C13H17F2NO3/c1-8(7-13(2,16)12(17)18-3)19-10-6-4-5-9(14)11(10)15/h4-6,8H,7,16H2,1-3H3
InChIKeyMOPJSDVDKXAKBS-UHFFFAOYSA-N
XLogP2.01
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-amino-4-(2-methoxyphenoxy)-2-methylpentanoate
CID 64706651
methyl 2-amino-2-methyl-4-(2-propan-2-ylphenoxy)pentanoate
CID 64706465
4-(2,3-difluorophenoxy)-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 64718485
methyl 2-amino-2-methyl-4-(3-methylphenoxy)pentanoate
CID 64708498
methyl 2-amino-4-(3-tert-butylphenoxy)-2-methylpentanoate
CID 64708339
(3R)-3-(2,3-difluorophenoxy)butanoic acid
CID 94985896
ethyl 2-amino-4-(2,3-dimethylphenoxy)-2-methylpentanoate
CID 64707450
methyl 2-amino-4-(4-ethoxyphenoxy)-2-methylpentanoate
CID 64708683
ethyl 4-(2-fluoro-3-methylphenoxy)-2-methyl-2-(methylamino)pentanoate
CID 107660538
4-(2,3-difluorophenoxy)pentan-2-amine
CID 64720911
2-(2,3-difluorophenoxy)propanamide
CID 63038540
N-[2-(2,3-difluorophenoxy)propyl]butan-1-amine
CID 55142850

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-(2,3-difluorophenoxy)-2-methylpentanoate?
The IUPAC name of methyl 2-amino-4-(2,3-difluorophenoxy)-2-methylpentanoate (CID 64721367) is methyl 2-amino-4-(2,3-difluorophenoxy)-2-methylpentanoate.
What is the SMILES notation for methyl 2-amino-4-(2,3-difluorophenoxy)-2-methylpentanoate?
The canonical SMILES for methyl 2-amino-4-(2,3-difluorophenoxy)-2-methylpentanoate is COC(=O)C(C)(N)CC(C)Oc1cccc(F)c1F.
What is the InChIKey of methyl 2-amino-4-(2,3-difluorophenoxy)-2-methylpentanoate?
The InChIKey is MOPJSDVDKXAKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2NO3/c1-8(7-13(2,16)12(17)18-3)19-10-6-4-5-9(14)11(10)15/h4-6,8H,7,16H2,1-3H3.
What are the key properties of methyl 2-amino-4-(2,3-difluorophenoxy)-2-methylpentanoate?
methyl 2-amino-4-(2,3-difluorophenoxy)-2-methylpentanoate has a molecular weight of 273.28 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(2,3-difluorophenoxy)-2-methylpentanoate is sourced from PubChem (CID 64721367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).