[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate

C18H17BrFNO4 — CID 8975522

IUPAC[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
SMILESCOc1ccccc1CNC(=O)[C@H](C)OC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C18H17BrFNO4/c1-11(25-18(23)14-8-7-13(20)9-15(14)19)17(22)21-10-12-5-3-4-6-16(12)24-2/h3-9,11H,10H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyRAUUZWLWZCTEHV-NSHDSACASA-N
MW410.24 g/mol
LogP3.46
Rot. Bonds6

About [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate

[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate (PubChem CID 8975522) has the molecular formula C18H17BrFNO4 and a molecular weight of 410.24 g/mol. Its IUPAC name is [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
PubChem CID8975522
Molecular FormulaC18H17BrFNO4
Molecular Weight410.24 g/mol
Exact Mass409.03
IUPAC Name[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
SMILESCOc1ccccc1CNC(=O)[C@H](C)OC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C18H17BrFNO4/c1-11(25-18(23)14-8-7-13(20)9-15(14)19)17(22)21-10-12-5-3-4-6-16(12)24-2/h3-9,11H,10H2,1-2H3,(H,21,22)/t11-/m0/s1
InChIKeyRAUUZWLWZCTEHV-NSHDSACASA-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

Analyze [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate with MolForge

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Related Compounds

[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975537
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8976164
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664630
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625482
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 55421267
[1-oxo-1-(prop-2-enylamino)propan-2-yl] 2-bromo-4-fluorobenzoate
CID 18092138
[(2S)-1-(benzylamino)-1-oxopropan-2-yl] 2-bromo-5-fluorobenzoate
CID 8987198
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 8738550
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 9000925
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975416
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 46613799
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8837439

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The IUPAC name of [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate (CID 8975522) is [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate.
What is the SMILES notation for [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The canonical SMILES for [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate is COc1ccccc1CNC(=O)[C@H](C)OC(=O)c1ccc(F)cc1Br.
What is the InChIKey of [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
The InChIKey is RAUUZWLWZCTEHV-NSHDSACASA-N. The full InChI is InChI=1S/C18H17BrFNO4/c1-11(25-18(23)14-8-7-13(20)9-15(14)19)17(22)21-10-12-5-3-4-6-16(12)24-2/h3-9,11H,10H2,1-2H3,(H,21,22)/t11-/m0/s1.
What are the key properties of [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate?
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate 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 [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate is sourced from PubChem (CID 8975522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).