[(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate

C22H26FNO4 — CID 8976367

IUPAC[(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)N(Cc2ccccc2)C(C)(C)C)c(F)c1
InChIInChI=1S/C22H26FNO4/c1-15(28-21(26)18-12-11-17(27-5)13-19(18)23)20(25)24(22(2,3)4)14-16-9-7-6-8-10-16/h6-13,15H,14H2,1-5H3/t15-/m1/s1
InChIKeyZQILPCVJKQJFNK-OAHLLOKOSA-N
MW387.45 g/mol
LogP4.21
Rot. Bonds6

About [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate

[(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate (PubChem CID 8976367) has the molecular formula C22H26FNO4 and a molecular weight of 387.45 g/mol. Its IUPAC name is [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
PubChem CID8976367
Molecular FormulaC22H26FNO4
Molecular Weight387.45 g/mol
Exact Mass387.18
IUPAC Name[(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
SMILESCOc1ccc(C(=O)O[C@H](C)C(=O)N(Cc2ccccc2)C(C)(C)C)c(F)c1
InChIInChI=1S/C22H26FNO4/c1-15(28-21(26)18-12-11-17(27-5)13-19(18)23)20(25)24(22(2,3)4)14-16-9-7-6-8-10-16/h6-13,15H,14H2,1-5H3/t15-/m1/s1
InChIKeyZQILPCVJKQJFNK-OAHLLOKOSA-N
XLogP4.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.45
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate with MolForge

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Related Compounds

[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 55423610
[(2R)-1-[benzyl(methyl)amino]-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 7726336
benzyl 2-fluoro-4-methoxybenzoate
CID 103602947
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887835
[(2S)-1-(4-tert-butylphenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7490966
[(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8856714
N-benzyl-N-ethyl-2-fluoro-4-methoxybenzamide
CID 103602990
[(2S)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8976164
[(2S)-1-oxo-1-[2-(trifluoromethyl)anilino]propan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8975917
[(2R)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8975813
[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-ethylamino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 8976408
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887906

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate?
The IUPAC name of [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate (CID 8976367) is [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate.
What is the SMILES notation for [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate?
The canonical SMILES for [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate is COc1ccc(C(=O)O[C@H](C)C(=O)N(Cc2ccccc2)C(C)(C)C)c(F)c1.
What is the InChIKey of [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate?
The InChIKey is ZQILPCVJKQJFNK-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H26FNO4/c1-15(28-21(26)18-12-11-17(27-5)13-19(18)23)20(25)24(22(2,3)4)14-16-9-7-6-8-10-16/h6-13,15H,14H2,1-5H3/t15-/m1/s1.
What are the key properties of [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate?
[(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate has a molecular weight of 387.45 g/mol, XLogP of 4.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate is sourced from PubChem (CID 8976367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).