3-[1-(2,5-difluorophenyl)ethyl-methylamino]-3-oxopropanoic acid

C12H13F2NO3 — CID 55049111

IUPAC3-[1-(2,5-difluorophenyl)ethyl-methylamino]-3-oxopropanoic acid
SMILESCC(c1cc(F)ccc1F)N(C)C(=O)CC(=O)O
InChIInChI=1S/C12H13F2NO3/c1-7(15(2)11(16)6-12(17)18)9-5-8(13)3-4-10(9)14/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeySOGOOHZEOUKGKY-UHFFFAOYSA-N
MW257.24 g/mol
LogP1.96
Rot. Bonds4

About 3-[1-(2,5-difluorophenyl)ethyl-methylamino]-3-oxopropanoic acid

3-[1-(2,5-difluorophenyl)ethyl-methylamino]-3-oxopropanoic acid (PubChem CID 55049111) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is 3-[1-(2,5-difluorophenyl)ethyl-methylamino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[1-(2,5-difluorophenyl)ethyl-methylamino]-3-oxopropanoic acid
PubChem CID55049111
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name3-[1-(2,5-difluorophenyl)ethyl-methylamino]-3-oxopropanoic acid
SMILESCC(c1cc(F)ccc1F)N(C)C(=O)CC(=O)O
InChIInChI=1S/C12H13F2NO3/c1-7(15(2)11(16)6-12(17)18)9-5-8(13)3-4-10(9)14/h3-5,7H,6H2,1-2H3,(H,17,18)
InChIKeySOGOOHZEOUKGKY-UHFFFAOYSA-N
XLogP1.96
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.96
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

N-[1-(2,5-difluorophenyl)ethyl]-N-methylhexanamide
CID 86925812
N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2-(methylamino)propanamide
CID 62637683
N-[1-(2,5-difluorophenyl)ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 62726518
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate
CID 63788857
2,2,2-trifluoroethyl N-[1-(2,5-difluorophenyl)ethyl]-N-methylcarbamate
CID 61067667
2-(1-aminocyclobutyl)-N-[1-(2,5-difluorophenyl)ethyl]-N-methylacetamide
CID 79853913
N-[1-(2,5-difluorophenyl)ethyl]-N-methyl-2-piperidin-4-ylacetamide;hydrochloride
CID 119717502
4-(2,5-difluorophenyl)-4-(dimethylamino)butanoic acid
CID 82386520
2-(5-amino-2-pyridinyl)-N-[1-(2,5-difluorophenyl)ethyl]-N-methylacetamide;hydrochloride
CID 120621646
(2S)-2-(benzenesulfonamido)-N-[1-(2,5-difluorophenyl)ethyl]-N-methylpropanamide
CID 87040432
ethyl 2-[[(1R)-1-(2,5-difluorophenyl)ethyl]-methylamino]acetate
CID 94417360
3-amino-N-[1-(2,5-difluorophenyl)ethyl]-N,2-dimethyl-3-phenylpropanamide
CID 119717498

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,5-difluorophenyl)ethyl-methylamino]-3-oxopropanoic acid?
The IUPAC name of 3-[1-(2,5-difluorophenyl)ethyl-methylamino]-3-oxopropanoic acid (CID 55049111) is 3-[1-(2,5-difluorophenyl)ethyl-methylamino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[1-(2,5-difluorophenyl)ethyl-methylamino]-3-oxopropanoic acid?
The canonical SMILES for 3-[1-(2,5-difluorophenyl)ethyl-methylamino]-3-oxopropanoic acid is CC(c1cc(F)ccc1F)N(C)C(=O)CC(=O)O.
What is the InChIKey of 3-[1-(2,5-difluorophenyl)ethyl-methylamino]-3-oxopropanoic acid?
The InChIKey is SOGOOHZEOUKGKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO3/c1-7(15(2)11(16)6-12(17)18)9-5-8(13)3-4-10(9)14/h3-5,7H,6H2,1-2H3,(H,17,18).
What are the key properties of 3-[1-(2,5-difluorophenyl)ethyl-methylamino]-3-oxopropanoic acid?
3-[1-(2,5-difluorophenyl)ethyl-methylamino]-3-oxopropanoic acid has a molecular weight of 257.24 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,5-difluorophenyl)ethyl-methylamino]-3-oxopropanoic acid is sourced from PubChem (CID 55049111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).