[5-[(3-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate

C24H23FN2O5 — CID 56974347

IUPAC[5-[(3-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate
SMILESCCC(=O)C(=O)OC1=NC=C(Cc2cccc(F)c2)CC1NC(=O)OCc1ccccc1
InChIInChI=1S/C24H23FN2O5/c1-2-21(28)23(29)32-22-20(27-24(30)31-15-16-7-4-3-5-8-16)13-18(14-26-22)11-17-9-6-10-19(25)12-17/h3-10,12,14,20H,2,11,13,15H2,1H3,(H,27,30)
InChIKeyJWABRXGOXCNPPK-UHFFFAOYSA-N
MW438.46 g/mol
LogP3.87
Rot. Bonds7

About [5-[(3-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate

[5-[(3-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate (PubChem CID 56974347) has the molecular formula C24H23FN2O5 and a molecular weight of 438.46 g/mol. Its IUPAC name is [5-[(3-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate.

Molecular Properties

Compound Name[5-[(3-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate
PubChem CID56974347
Molecular FormulaC24H23FN2O5
Molecular Weight438.46 g/mol
Exact Mass438.16
IUPAC Name[5-[(3-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate
SMILESCCC(=O)C(=O)OC1=NC=C(Cc2cccc(F)c2)CC1NC(=O)OCc1ccccc1
InChIInChI=1S/C24H23FN2O5/c1-2-21(28)23(29)32-22-20(27-24(30)31-15-16-7-4-3-5-8-16)13-18(14-26-22)11-17-9-6-10-19(25)12-17/h3-10,12,14,20H,2,11,13,15H2,1H3,(H,27,30)
InChIKeyJWABRXGOXCNPPK-UHFFFAOYSA-N
XLogP3.87
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

[5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate
CID 57009455
[5-iodo-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 3,3-dimethyl-2-oxobutanoate
CID 57184032
benzyl N-[3-[(3-fluorophenyl)methylamino]cyclobutyl]carbamate
CID 103392944
benzyl N-[(2R)-2-(3-fluorophenyl)-5-oxopyrrolidin-3-yl]carbamate
CID 138725392
benzyl N-(6-fluoro-3,4-dihydro-2H-chromen-4-yl)carbamate
CID 110751299
benzyl N-[(1S)-1-(3-fluorophenyl)ethyl]carbamate
CID 130581025
benzyl N-(4,6-difluoro-2,3-dihydro-1-benzofuran-3-yl)carbamate
CID 172615311
benzyl N-[3,5-bis(phenylmethoxycarbonylamino)cyclohexyl]carbamate
CID 102080822
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
benzyl N-[(7E)-1-methyl-2,5-dioxo-7-[(Z)-pent-2-enylidene]azepan-3-yl]carbamate
CID 139311262
benzyl N-[3-(4-fluoro-2-methylanilino)cyclobutyl]carbamate
CID 103392833
benzyl (2S)-2-amino-3-(3-fluorophenyl)propanoate;hydrochloride
CID 90281947

Frequently Asked Questions

What is the IUPAC name of [5-[(3-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate?
The IUPAC name of [5-[(3-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate (CID 56974347) is [5-[(3-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate.
What is the SMILES notation for [5-[(3-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate?
The canonical SMILES for [5-[(3-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate is CCC(=O)C(=O)OC1=NC=C(Cc2cccc(F)c2)CC1NC(=O)OCc1ccccc1.
What is the InChIKey of [5-[(3-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate?
The InChIKey is JWABRXGOXCNPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O5/c1-2-21(28)23(29)32-22-20(27-24(30)31-15-16-7-4-3-5-8-16)13-18(14-26-22)11-17-9-6-10-19(25)12-17/h3-10,12,14,20H,2,11,13,15H2,1H3,(H,27,30).
What are the key properties of [5-[(3-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate?
[5-[(3-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate has a molecular weight of 438.46 g/mol, XLogP of 3.87, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)-3,4-dihydropyridin-2-yl] 2-oxobutanoate is sourced from PubChem (CID 56974347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).