3-amino-2-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid

C11H11ClFNO3 — CID 114899828

IUPAC3-amino-2-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
SMILESCC(Cc1c(F)cccc1Cl)(C(N)=O)C(=O)O
InChIInChI=1S/C11H11ClFNO3/c1-11(9(14)15,10(16)17)5-6-7(12)3-2-4-8(6)13/h2-4H,5H2,1H3,(H2,14,15)(H,16,17)
InChIKeyIPGYFYCHHGLDPQ-UHFFFAOYSA-N
MW259.66 g/mol
LogP1.60
Rot. Bonds4

About 3-amino-2-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid

3-amino-2-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid (PubChem CID 114899828) has the molecular formula C11H11ClFNO3 and a molecular weight of 259.66 g/mol. Its IUPAC name is 3-amino-2-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid.

Molecular Properties

Compound Name3-amino-2-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
PubChem CID114899828
Molecular FormulaC11H11ClFNO3
Molecular Weight259.66 g/mol
Exact Mass259.04
IUPAC Name3-amino-2-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
SMILESCC(Cc1c(F)cccc1Cl)(C(N)=O)C(=O)O
InChIInChI=1S/C11H11ClFNO3/c1-11(9(14)15,10(16)17)5-6-7(12)3-2-4-8(6)13/h2-4H,5H2,1H3,(H2,14,15)(H,16,17)
InChIKeyIPGYFYCHHGLDPQ-UHFFFAOYSA-N
XLogP1.60
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.66
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(aminomethyl)-3-(2-chloro-6-fluorophenyl)-2-methylpropanoic acid
CID 42329945
2-[(2-chloro-6-fluorophenyl)methyl]-2-methylbut-3-enoic acid
CID 102639801
3,3-bis[(2-chloro-6-fluorophenyl)methyl]pentane-2,4-dione
CID 1488014
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 79014780
3-amino-2-[(2,5-dichlorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899867
1-(2-chloro-6-fluorophenyl)-2-methylhex-5-en-2-ol
CID 104656406
3-[(2-chloro-6-fluorophenyl)methylamino]-3-methylbutanamide
CID 104580447
4-(2-chloro-6-fluorophenyl)-2-methylbutan-2-amine
CID 82113720
1-(2-chloro-6-fluorophenyl)-2-(2-fluorophenyl)propan-2-ol
CID 61496162
3-amino-2-[(3,4-difluorophenyl)methyl]-2-methyl-3-oxopropanoic acid
CID 114899920
2-[(2-chloro-6-fluorophenyl)methyl]-2-propylpropane-1,3-diol
CID 79450730
4-[1-(2-chloro-6-fluorophenyl)-2-hydroxypropan-2-yl]phenol
CID 83075778

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid?
The IUPAC name of 3-amino-2-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid (CID 114899828) is 3-amino-2-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid.
What is the SMILES notation for 3-amino-2-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid?
The canonical SMILES for 3-amino-2-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid is CC(Cc1c(F)cccc1Cl)(C(N)=O)C(=O)O.
What is the InChIKey of 3-amino-2-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid?
The InChIKey is IPGYFYCHHGLDPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFNO3/c1-11(9(14)15,10(16)17)5-6-7(12)3-2-4-8(6)13/h2-4H,5H2,1H3,(H2,14,15)(H,16,17).
What are the key properties of 3-amino-2-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid?
3-amino-2-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid has a molecular weight of 259.66 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[(2-chloro-6-fluorophenyl)methyl]-2-methyl-3-oxopropanoic acid is sourced from PubChem (CID 114899828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).