[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate

C17H16FNO4 — CID 41103279

IUPAC[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate
SMILESC[C@H](OC(=O)c1ccccc1O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H16FNO4/c1-11(23-17(22)14-4-2-3-5-15(14)20)16(21)19-10-12-6-8-13(18)9-7-12/h2-9,11,20H,10H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeyXCTXPDBKNCQKAM-NSHDSACASA-N
MW317.32 g/mol
LogP2.39
Rot. Bonds5

About [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate

[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate (PubChem CID 41103279) has the molecular formula C17H16FNO4 and a molecular weight of 317.32 g/mol. Its IUPAC name is [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate.

Molecular Properties

Compound Name[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate
PubChem CID41103279
Molecular FormulaC17H16FNO4
Molecular Weight317.32 g/mol
Exact Mass317.11
IUPAC Name[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate
SMILESC[C@H](OC(=O)c1ccccc1O)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C17H16FNO4/c1-11(23-17(22)14-4-2-3-5-15(14)20)16(21)19-10-12-6-8-13(18)9-7-12/h2-9,11,20H,10H2,1H3,(H,19,21)/t11-/m0/s1
InChIKeyXCTXPDBKNCQKAM-NSHDSACASA-N
XLogP2.39
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 1-hydroxynaphthalene-2-carboxylate
CID 46624622
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-ethylsulfanylbenzoate
CID 8959463
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-nitrobenzoate
CID 18148869
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(thiophene-2-carbonyl)benzoate
CID 8970628
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 8731678
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975537
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9383038
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987198
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-propan-2-ylquinoline-4-carboxylate
CID 46626383
[1-(benzylamino)-1-oxopropan-2-yl] 2-hydroxy-4-methylbenzoate
CID 42969454
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-(2-methylphenyl)acetate
CID 46646661
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 55420534

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate?
The IUPAC name of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate (CID 41103279) is [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate.
What is the SMILES notation for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate?
The canonical SMILES for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate is C[C@H](OC(=O)c1ccccc1O)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate?
The InChIKey is XCTXPDBKNCQKAM-NSHDSACASA-N. The full InChI is InChI=1S/C17H16FNO4/c1-11(23-17(22)14-4-2-3-5-15(14)20)16(21)19-10-12-6-8-13(18)9-7-12/h2-9,11,20H,10H2,1H3,(H,19,21)/t11-/m0/s1.
What are the key properties of [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate?
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate has a molecular weight of 317.32 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate is sourced from PubChem (CID 41103279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).