5-[[2-(difluoromethoxy)phenyl]methylamino]-3-methyl-5-oxopentanoic acid

C14H17F2NO4 — CID 62965388

IUPAC5-[[2-(difluoromethoxy)phenyl]methylamino]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NCc1ccccc1OC(F)F
InChIInChI=1S/C14H17F2NO4/c1-9(7-13(19)20)6-12(18)17-8-10-4-2-3-5-11(10)21-14(15)16/h2-5,9,14H,6-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyBZRDWAAQGAUUJW-UHFFFAOYSA-N
MW301.29 g/mol
LogP2.41
Rot. Bonds8

About 5-[[2-(difluoromethoxy)phenyl]methylamino]-3-methyl-5-oxopentanoic acid

5-[[2-(difluoromethoxy)phenyl]methylamino]-3-methyl-5-oxopentanoic acid (PubChem CID 62965388) has the molecular formula C14H17F2NO4 and a molecular weight of 301.29 g/mol. Its IUPAC name is 5-[[2-(difluoromethoxy)phenyl]methylamino]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[2-(difluoromethoxy)phenyl]methylamino]-3-methyl-5-oxopentanoic acid
PubChem CID62965388
Molecular FormulaC14H17F2NO4
Molecular Weight301.29 g/mol
Exact Mass301.11
IUPAC Name5-[[2-(difluoromethoxy)phenyl]methylamino]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)NCc1ccccc1OC(F)F
InChIInChI=1S/C14H17F2NO4/c1-9(7-13(19)20)6-12(18)17-8-10-4-2-3-5-11(10)21-14(15)16/h2-5,9,14H,6-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyBZRDWAAQGAUUJW-UHFFFAOYSA-N
XLogP2.41
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.29
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[[2-(difluoromethoxy)phenyl]methylamino]-2-oxoethoxy]acetic acid
CID 60711310
3-methyl-5-(naphthalen-1-ylmethylamino)-5-oxopentanoic acid
CID 62965446
2-[[2-[2-(difluoromethoxy)phenyl]acetyl]amino]propanoic acid
CID 119225812
5-[[2-[(dimethylamino)methyl]phenyl]methylamino]-3-methyl-5-oxopentanoic acid
CID 62964535
N-[[2-(difluoromethoxy)phenyl]methyl]-2-(4-methoxyphenyl)acetamide
CID 17455488
2-benzhydryloxy-N-[[2-(difluoromethoxy)phenyl]methyl]acetamide
CID 30253696
1-[[2-(difluoromethoxy)phenyl]methyl]-3-(5-methylhexan-2-yl)urea
CID 78833839
(2R)-2-amino-N-[[2-(difluoromethoxy)phenyl]methyl]-3,3-dimethylbutanamide
CID 103929683
N-[[2-(difluoromethoxy)phenyl]methyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111430390
N-[2-[[2-(difluoromethoxy)phenyl]methylamino]ethyl]-2-methylpropanamide
CID 28651324
N-benzyl-3-[[2-(difluoromethoxy)phenyl]methylcarbamoylamino]propanamide
CID 51129432
5-[(2,3-dichlorophenyl)methylamino]-3-methyl-5-oxopentanoic acid
CID 134107047

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(difluoromethoxy)phenyl]methylamino]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[[2-(difluoromethoxy)phenyl]methylamino]-3-methyl-5-oxopentanoic acid (CID 62965388) is 5-[[2-(difluoromethoxy)phenyl]methylamino]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[[2-(difluoromethoxy)phenyl]methylamino]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[[2-(difluoromethoxy)phenyl]methylamino]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)NCc1ccccc1OC(F)F.
What is the InChIKey of 5-[[2-(difluoromethoxy)phenyl]methylamino]-3-methyl-5-oxopentanoic acid?
The InChIKey is BZRDWAAQGAUUJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2NO4/c1-9(7-13(19)20)6-12(18)17-8-10-4-2-3-5-11(10)21-14(15)16/h2-5,9,14H,6-8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 5-[[2-(difluoromethoxy)phenyl]methylamino]-3-methyl-5-oxopentanoic acid?
5-[[2-(difluoromethoxy)phenyl]methylamino]-3-methyl-5-oxopentanoic acid has a molecular weight of 301.29 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(difluoromethoxy)phenyl]methylamino]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 62965388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).