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

C18H17ClFNO4 — CID 8664630

IUPAC[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
SMILESCOc1ccccc1CNC(=O)[C@H](C)OC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C18H17ClFNO4/c1-11(25-18(23)14-8-7-13(19)9-15(14)20)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
InChIKeyVBXODTRRGUAYBZ-NSHDSACASA-N
MW365.79 g/mol
LogP3.35
Rot. Bonds6

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

[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate (PubChem CID 8664630) has the molecular formula C18H17ClFNO4 and a molecular weight of 365.79 g/mol. Its IUPAC name is [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate.

Molecular Properties

Compound Name[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
PubChem CID8664630
Molecular FormulaC18H17ClFNO4
Molecular Weight365.79 g/mol
Exact Mass365.08
IUPAC Name[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
SMILESCOc1ccccc1CNC(=O)[C@H](C)OC(=O)c1ccc(Cl)cc1F
InChIInChI=1S/C18H17ClFNO4/c1-11(25-18(23)14-8-7-13(19)9-15(14)20)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
InChIKeyVBXODTRRGUAYBZ-NSHDSACASA-N
XLogP3.35
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.79
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8625482
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8976164
[(2S)-1-[(3,4-dimethoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664624
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-bromo-4-fluorobenzoate
CID 8975522
[1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 55421267
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738446
5-chloro-2-fluoro-N-[(2-methoxyphenyl)methyl]benzamide
CID 26586354
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(2,5-difluorophenyl)sulfanylacetate
CID 9000925
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4,5-dimethoxy-2-nitrobenzoate
CID 8738550
[1-[(2-chlorophenyl)methylamino]-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 55421387
(2R)-N-[(2,4-dichlorophenyl)methyl]-2-(2-methoxyphenoxy)propanamide
CID 9172784
[(2R)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7291407

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate?
The IUPAC name of [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate (CID 8664630) is [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate.
What is the SMILES notation for [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate?
The canonical SMILES for [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate is COc1ccccc1CNC(=O)[C@H](C)OC(=O)c1ccc(Cl)cc1F.
What is the InChIKey of [(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate?
The InChIKey is VBXODTRRGUAYBZ-NSHDSACASA-N. The full InChI is InChI=1S/C18H17ClFNO4/c1-11(25-18(23)14-8-7-13(19)9-15(14)20)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] 4-chloro-2-fluorobenzoate?
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate has a molecular weight of 365.79 g/mol, XLogP of 3.35, 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] 4-chloro-2-fluorobenzoate is sourced from PubChem (CID 8664630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).