[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethoxybenzoate

C20H22FNO5 — CID 8528450

IUPAC[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)O[C@H](C)C(=O)NCCc2ccc(F)cc2)c1
InChIInChI=1S/C20H22FNO5/c1-13(19(23)22-9-8-14-4-6-16(21)7-5-14)27-20(24)15-10-17(25-2)12-18(11-15)26-3/h4-7,10-13H,8-9H2,1-3H3,(H,22,23)/t13-/m1/s1
InChIKeyRVYBEQXOUORSLR-CYBMUJFWSA-N
MW375.40 g/mol
LogP2.75
Rot. Bonds8

About [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethoxybenzoate

[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethoxybenzoate (PubChem CID 8528450) has the molecular formula C20H22FNO5 and a molecular weight of 375.40 g/mol. Its IUPAC name is [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
PubChem CID8528450
Molecular FormulaC20H22FNO5
Molecular Weight375.40 g/mol
Exact Mass375.15
IUPAC Name[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
SMILESCOc1cc(OC)cc(C(=O)O[C@H](C)C(=O)NCCc2ccc(F)cc2)c1
InChIInChI=1S/C20H22FNO5/c1-13(19(23)22-9-8-14-4-6-16(21)7-5-14)27-20(24)15-10-17(25-2)12-18(11-15)26-3/h4-7,10-13H,8-9H2,1-3H3,(H,22,23)/t13-/m1/s1
InChIKeyRVYBEQXOUORSLR-CYBMUJFWSA-N
XLogP2.75
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.40
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-chlorobenzoate
CID 7797320
[(2S)-1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-fluoro-4-methylbenzoate
CID 9387249
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-cyanobenzoate
CID 8018515
[1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,4-dichlorobenzoate
CID 55319814
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-(trifluoromethoxy)benzoate
CID 8661645
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 2-(4-methoxyphenyl)acetate
CID 8011674
[(2S)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 8012575
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-cyanobenzoate
CID 55420830
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 3-(trifluoromethyl)benzoate
CID 55417944
[1-[2-(4-methoxyphenyl)ethylamino]-1-oxopropan-2-yl] 2,3-dimethylquinoxaline-6-carboxylate
CID 55423672
[1-(4-ethylanilino)-1-oxopropan-2-yl] 3,5-dimethoxybenzoate
CID 3522399
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 4-amino-3-nitrobenzoate
CID 7781571

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethoxybenzoate?
The IUPAC name of [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethoxybenzoate (CID 8528450) is [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethoxybenzoate.
What is the SMILES notation for [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethoxybenzoate?
The canonical SMILES for [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethoxybenzoate is COc1cc(OC)cc(C(=O)O[C@H](C)C(=O)NCCc2ccc(F)cc2)c1.
What is the InChIKey of [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethoxybenzoate?
The InChIKey is RVYBEQXOUORSLR-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H22FNO5/c1-13(19(23)22-9-8-14-4-6-16(21)7-5-14)27-20(24)15-10-17(25-2)12-18(11-15)26-3/h4-7,10-13H,8-9H2,1-3H3,(H,22,23)/t13-/m1/s1.
What are the key properties of [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethoxybenzoate?
[(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethoxybenzoate has a molecular weight of 375.40 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[2-(4-fluorophenyl)ethylamino]-1-oxopropan-2-yl] 3,5-dimethoxybenzoate is sourced from PubChem (CID 8528450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).