[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate

C18H17BrFNO4 — CID 55420534

IUPAC[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OC(C)C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C18H17BrFNO4/c1-11(17(22)21-10-12-3-5-13(20)6-4-12)25-18(23)15-9-14(24-2)7-8-16(15)19/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyFPYOVJCPKRVEHS-UHFFFAOYSA-N
MW410.24 g/mol
LogP3.46
Rot. Bonds6

About [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate

[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate (PubChem CID 55420534) has the molecular formula C18H17BrFNO4 and a molecular weight of 410.24 g/mol. Its IUPAC name is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate.

Molecular Properties

Compound Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
PubChem CID55420534
Molecular FormulaC18H17BrFNO4
Molecular Weight410.24 g/mol
Exact Mass409.03
IUPAC Name[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
SMILESCOc1ccc(Br)c(C(=O)OC(C)C(=O)NCc2ccc(F)cc2)c1
InChIInChI=1S/C18H17BrFNO4/c1-11(17(22)21-10-12-3-5-13(20)6-4-12)25-18(23)15-9-14(24-2)7-8-16(15)19/h3-9,11H,10H2,1-2H3,(H,21,22)
InChIKeyFPYOVJCPKRVEHS-UHFFFAOYSA-N
XLogP3.46
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.24
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987198
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975537
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 46621681
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738446
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 41103279
(2R)-N-[(4-fluorophenyl)methyl]-2-(3-methoxyphenoxy)propanamide
CID 92675443
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-fluorophenoxy)acetate
CID 7791453
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 9383038
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethylthiophene-3-carboxylate
CID 8878223
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate
CID 8733961
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-bromofuran-2-carboxylate
CID 8014119
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] naphthalene-1-carboxylate
CID 7785254

Frequently Asked Questions

What is the IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate?
The IUPAC name of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate (CID 55420534) is [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate.
What is the SMILES notation for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate?
The canonical SMILES for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate is COc1ccc(Br)c(C(=O)OC(C)C(=O)NCc2ccc(F)cc2)c1.
What is the InChIKey of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate?
The InChIKey is FPYOVJCPKRVEHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrFNO4/c1-11(17(22)21-10-12-3-5-13(20)6-4-12)25-18(23)15-9-14(24-2)7-8-16(15)19/h3-9,11H,10H2,1-2H3,(H,21,22).
What are the key properties of [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate?
[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate has a molecular weight of 410.24 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-5-methoxybenzoate is sourced from PubChem (CID 55420534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).