methyl 5-amino-2-benzyl-3-(difluoromethyl)-4-oxohexanoate

C15H19F2NO3 — CID 23453524

IUPACmethyl 5-amino-2-benzyl-3-(difluoromethyl)-4-oxohexanoate
SMILESCOC(=O)C(Cc1ccccc1)C(C(=O)C(C)N)C(F)F
InChIInChI=1S/C15H19F2NO3/c1-9(18)13(19)12(14(16)17)11(15(20)21-2)8-10-6-4-3-5-7-10/h3-7,9,11-12,14H,8,18H2,1-2H3
InChIKeyDOZZYCMNWUGHKC-UHFFFAOYSA-N
MW299.32 g/mol
LogP1.82
Rot. Bonds7

About methyl 5-amino-2-benzyl-3-(difluoromethyl)-4-oxohexanoate

methyl 5-amino-2-benzyl-3-(difluoromethyl)-4-oxohexanoate (PubChem CID 23453524) has the molecular formula C15H19F2NO3 and a molecular weight of 299.32 g/mol. Its IUPAC name is methyl 5-amino-2-benzyl-3-(difluoromethyl)-4-oxohexanoate.

Molecular Properties

Compound Namemethyl 5-amino-2-benzyl-3-(difluoromethyl)-4-oxohexanoate
PubChem CID23453524
Molecular FormulaC15H19F2NO3
Molecular Weight299.32 g/mol
Exact Mass299.13
IUPAC Namemethyl 5-amino-2-benzyl-3-(difluoromethyl)-4-oxohexanoate
SMILESCOC(=O)C(Cc1ccccc1)C(C(=O)C(C)N)C(F)F
InChIInChI=1S/C15H19F2NO3/c1-9(18)13(19)12(14(16)17)11(15(20)21-2)8-10-6-4-3-5-7-10/h3-7,9,11-12,14H,8,18H2,1-2H3
InChIKeyDOZZYCMNWUGHKC-UHFFFAOYSA-N
XLogP1.82
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.32
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-5-Amino-4-oxo-6-phenyl-hexanoic acid
CID 11775677
5,9-Diamino-2-benzyl-4-oxo-nonanoic acid
CID 14542143
5-Amino-2-benzyl-7-methyl-4-oxo-octanoic acid
CID 14542149
(5R)-5-amino-2-benzyl-7-methyl-4-oxooctanoic acid
CID 14542151
5-Amino-6-methyl-4-oxo-heptanoic acid benzyl ester
CID 11185657
methyl (5S)-5-amino-4-oxo-6-phenylhexanoate;hydrochloride
CID 45262049
Methyl 2-amino-3,3-difluoro-3-phenylpropanoate
CID 11095985
Methyl 5-amino-5-phenylpentanoate hydrochloride
CID 119031631
Methyl 2-amino-3-phenylbutanoate hydrochloride
CID 132371622
Methyl 2-amino-5-(2,6-difluorophenyl)pentanoate
CID 102346126
Methyl 6-phenyl-5-(trifluoromethylsulfonylamino)hexanoate
CID 154713833
Methyl 2-amino-4-[2-(trifluoromethyl)phenyl]butanoate
CID 176425544

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-2-benzyl-3-(difluoromethyl)-4-oxohexanoate?
The IUPAC name of methyl 5-amino-2-benzyl-3-(difluoromethyl)-4-oxohexanoate (CID 23453524) is methyl 5-amino-2-benzyl-3-(difluoromethyl)-4-oxohexanoate.
What is the SMILES notation for methyl 5-amino-2-benzyl-3-(difluoromethyl)-4-oxohexanoate?
The canonical SMILES for methyl 5-amino-2-benzyl-3-(difluoromethyl)-4-oxohexanoate is COC(=O)C(Cc1ccccc1)C(C(=O)C(C)N)C(F)F.
What is the InChIKey of methyl 5-amino-2-benzyl-3-(difluoromethyl)-4-oxohexanoate?
The InChIKey is DOZZYCMNWUGHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2NO3/c1-9(18)13(19)12(14(16)17)11(15(20)21-2)8-10-6-4-3-5-7-10/h3-7,9,11-12,14H,8,18H2,1-2H3.
What are the key properties of methyl 5-amino-2-benzyl-3-(difluoromethyl)-4-oxohexanoate?
methyl 5-amino-2-benzyl-3-(difluoromethyl)-4-oxohexanoate has a molecular weight of 299.32 g/mol, XLogP of 1.82, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-2-benzyl-3-(difluoromethyl)-4-oxohexanoate is sourced from PubChem (CID 23453524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).