[(2S)-1-amino-1-oxopropan-2-yl] 3-fluorobenzoate

C10H10FNO3 — CID 2523873

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 3-fluorobenzoate
SMILESC[C@H](OC(=O)c1cccc(F)c1)C(N)=O
InChIInChI=1S/C10H10FNO3/c1-6(9(12)13)15-10(14)7-3-2-4-8(11)5-7/h2-6H,1H3,(H2,12,13)/t6-/m0/s1
InChIKeyBVVYACVKIUGNHH-LURJTMIESA-N
MW211.19 g/mol
LogP0.86
Rot. Bonds3

About [(2S)-1-amino-1-oxopropan-2-yl] 3-fluorobenzoate

[(2S)-1-amino-1-oxopropan-2-yl] 3-fluorobenzoate (PubChem CID 2523873) has the molecular formula C10H10FNO3 and a molecular weight of 211.19 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 3-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 3-fluorobenzoate
PubChem CID2523873
Molecular FormulaC10H10FNO3
Molecular Weight211.19 g/mol
Exact Mass211.06
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 3-fluorobenzoate
SMILESC[C@H](OC(=O)c1cccc(F)c1)C(N)=O
InChIInChI=1S/C10H10FNO3/c1-6(9(12)13)15-10(14)7-3-2-4-8(11)5-7/h2-6H,1H3,(H2,12,13)/t6-/m0/s1
InChIKeyBVVYACVKIUGNHH-LURJTMIESA-N
XLogP0.86
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.19
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523840
bis(1-amino-1-oxopropan-2-yl) benzene-1,4-dicarboxylate
CID 24671569
[(2R)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8868567
[(2R)-1-amino-1-oxopropan-2-yl] 2-(3-fluorophenyl)acetate
CID 8590359
pentadecan-2-yl 3-fluorobenzoate
CID 579150
methyl 3-fluorobenzoate
CID 521184
[(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2592042
[(2S)-1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 3-fluorobenzoate
CID 2523892
[(2S)-1-(3-methoxyanilino)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612332
[(2R)-1-amino-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 2570251
[(2R)-1-amino-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfanylmethyl]benzoate
CID 7790658
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 3-fluorobenzoate
CID 8612271

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 3-fluorobenzoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 3-fluorobenzoate (CID 2523873) is [(2S)-1-amino-1-oxopropan-2-yl] 3-fluorobenzoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 3-fluorobenzoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 3-fluorobenzoate is C[C@H](OC(=O)c1cccc(F)c1)C(N)=O.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 3-fluorobenzoate?
The InChIKey is BVVYACVKIUGNHH-LURJTMIESA-N. The full InChI is InChI=1S/C10H10FNO3/c1-6(9(12)13)15-10(14)7-3-2-4-8(11)5-7/h2-6H,1H3,(H2,12,13)/t6-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 3-fluorobenzoate?
[(2S)-1-amino-1-oxopropan-2-yl] 3-fluorobenzoate has a molecular weight of 211.19 g/mol, XLogP of 0.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 3-fluorobenzoate is sourced from PubChem (CID 2523873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).