4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid

C11H12FNO3 — CID 43529773

IUPAC4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCc1cccc(F)c1
InChIInChI=1S/C11H12FNO3/c12-9-3-1-2-8(6-9)7-13-10(14)4-5-11(15)16/h1-3,6H,4-5,7H2,(H,13,14)(H,15,16)
InChIKeyLIZLCYNNPWDNPO-UHFFFAOYSA-N
MW225.22 g/mol
LogP1.31
Rot. Bonds5

About 4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid

4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid (PubChem CID 43529773) has the molecular formula C11H12FNO3 and a molecular weight of 225.22 g/mol. Its IUPAC name is 4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid
PubChem CID43529773
Molecular FormulaC11H12FNO3
Molecular Weight225.22 g/mol
Exact Mass225.08
IUPAC Name4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid
SMILESO=C(O)CCC(=O)NCc1cccc(F)c1
InChIInChI=1S/C11H12FNO3/c12-9-3-1-2-8(6-9)7-13-10(14)4-5-11(15)16/h1-3,6H,4-5,7H2,(H,13,14)(H,15,16)
InChIKeyLIZLCYNNPWDNPO-UHFFFAOYSA-N
XLogP1.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-amino-N-[(3-fluorophenyl)methyl]butanamide;hydrochloride
CID 119279529
2-[2-[(3-fluorophenyl)methylamino]-2-oxoethoxy]acetic acid
CID 61328410
6-[(3-fluorophenyl)methylcarbamoylamino]-6-oxohexanoic acid
CID 43447390
N-[(3-fluorophenyl)methyl]-3-phenylsulfanylpropanamide
CID 53279525
3-(3-aminophenyl)-N-[(3-fluorophenyl)methyl]propanamide
CID 43309221
4-amino-N-[(3-fluorophenyl)methyl]-4-phenylbutanamide
CID 63324328
2-[(3-fluorophenyl)methylcarbamoylamino]acetic acid
CID 16780933
4-[[3-(methoxymethyl)phenyl]methylamino]-4-oxobutanoic acid
CID 54896358
2-anilino-N-[(3-fluorophenyl)methyl]acetamide
CID 54927417
N-[(3-fluorophenyl)methyl]-3-(methanesulfonamido)propanamide
CID 47031214
N-benzyl-N'-[(4-fluorophenyl)methyl]butanediamide
CID 91939014
3-amino-N-[[3-(3-fluorophenyl)phenyl]methyl]propanamide;hydrochloride
CID 163408539

Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid (CID 43529773) is 4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid is O=C(O)CCC(=O)NCc1cccc(F)c1.
What is the InChIKey of 4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid?
The InChIKey is LIZLCYNNPWDNPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO3/c12-9-3-1-2-8(6-9)7-13-10(14)4-5-11(15)16/h1-3,6H,4-5,7H2,(H,13,14)(H,15,16).
What are the key properties of 4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid?
4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid has a molecular weight of 225.22 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenyl)methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 43529773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).