3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid

C11H11F2NO3 — CID 62231927

IUPAC3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid
SMILESCN(Cc1ccc(F)c(F)c1)C(=O)CC(=O)O
InChIInChI=1S/C11H11F2NO3/c1-14(10(15)5-11(16)17)6-7-2-3-8(12)9(13)4-7/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyHIDXRTXDTNSAKM-UHFFFAOYSA-N
MW243.21 g/mol
LogP1.40
Rot. Bonds4

About 3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid

3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid (PubChem CID 62231927) has the molecular formula C11H11F2NO3 and a molecular weight of 243.21 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid
PubChem CID62231927
Molecular FormulaC11H11F2NO3
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Name3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid
SMILESCN(Cc1ccc(F)c(F)c1)C(=O)CC(=O)O
InChIInChI=1S/C11H11F2NO3/c1-14(10(15)5-11(16)17)6-7-2-3-8(12)9(13)4-7/h2-4H,5-6H2,1H3,(H,16,17)
InChIKeyHIDXRTXDTNSAKM-UHFFFAOYSA-N
XLogP1.40
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-[(3-fluoro-4-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231403
2-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide
CID 60948624
3-[(4-chlorophenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62231249
N-[(3,4-difluorophenyl)methyl]-3-hydroxy-N-methylpropanamide
CID 115139161
3-[[(3,4-difluorophenyl)methyl-methylcarbamoyl]amino]propanoic acid
CID 122019411
2-[carboxymethyl-[(3,4-difluorophenyl)methyl]amino]acetic acid
CID 65065447
ethyl N-[(3,4-difluorophenyl)methyl]-N-methylcarbamate
CID 60729593
2-(2-aminoethoxy)-N-[(3,4-difluorophenyl)methyl]-N-methylacetamide
CID 79473671
3-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-3-oxopropanoic acid
CID 62231889
3-[methyl-[(3-methylphenyl)methyl]amino]-3-oxopropanoic acid
CID 62230250
1-cyano-N-[(3,4-difluorophenyl)methyl]-N-methylformamide
CID 115172325
(E)-4-[(3,4-difluorophenyl)methyl-methylamino]but-2-enoic acid
CID 115237200

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid (CID 62231927) is 3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid is CN(Cc1ccc(F)c(F)c1)C(=O)CC(=O)O.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid?
The InChIKey is HIDXRTXDTNSAKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO3/c1-14(10(15)5-11(16)17)6-7-2-3-8(12)9(13)4-7/h2-4H,5-6H2,1H3,(H,16,17).
What are the key properties of 3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid?
3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid has a molecular weight of 243.21 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl-methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 62231927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).