[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate

C19H19ClFNO5 — CID 8664624

IUPAC[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)c2ccc(Cl)cc2F)cc1OC
InChIInChI=1S/C19H19ClFNO5/c1-11(27-19(24)14-6-5-13(20)9-15(14)21)18(23)22-10-12-4-7-16(25-2)17(8-12)26-3/h4-9,11H,10H2,1-3H3,(H,22,23)/t11-/m0/s1
InChIKeyIMNGEXRQPLDXRK-NSHDSACASA-N
MW395.81 g/mol
LogP3.36
Rot. Bonds7

About [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate

[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate (PubChem CID 8664624) has the molecular formula C19H19ClFNO5 and a molecular weight of 395.81 g/mol. Its IUPAC name is [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
PubChem CID8664624
Molecular FormulaC19H19ClFNO5
Molecular Weight395.81 g/mol
Exact Mass395.09
IUPAC Name[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
SMILESCOc1ccc(CNC(=O)[C@H](C)OC(=O)c2ccc(Cl)cc2F)cc1OC
InChIInChI=1S/C19H19ClFNO5/c1-11(27-19(24)14-6-5-13(20)9-15(14)21)18(23)22-10-12-4-7-16(25-2)17(8-12)26-3/h4-9,11H,10H2,1-3H3,(H,22,23)/t11-/m0/s1
InChIKeyIMNGEXRQPLDXRK-NSHDSACASA-N
XLogP3.36
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.81
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738446
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664630
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8617140
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7291407
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-ethylbenzoate
CID 55416557
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,4-dichlorobenzoate
CID 7508278
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625482
[1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 55417043
[(2R)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575816
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(4-hydroxyphenyl)acetate
CID 9061428
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] (E)-pent-2-enoate
CID 9063287
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(3-chlorophenoxy)acetate
CID 8982884

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate?
The IUPAC name of [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate (CID 8664624) is [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate.
What is the SMILES notation for [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate?
The canonical SMILES for [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate is COc1ccc(CNC(=O)[C@H](C)OC(=O)c2ccc(Cl)cc2F)cc1OC.
What is the InChIKey of [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate?
The InChIKey is IMNGEXRQPLDXRK-NSHDSACASA-N. The full InChI is InChI=1S/C19H19ClFNO5/c1-11(27-19(24)14-6-5-13(20)9-15(14)21)18(23)22-10-12-4-7-16(25-2)17(8-12)26-3/h4-9,11H,10H2,1-3H3,(H,22,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate?
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate has a molecular weight of 395.81 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate is sourced from PubChem (CID 8664624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).