ethyl 4-[benzyl-[[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate

C24H28N2O5 — CID 7356159

IUPACethyl 4-[benzyl-[[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(Cc1ccccc1)C[C@@H]1CC(c2ccccc2OC)=NO1
InChIInChI=1S/C24H28N2O5/c1-3-30-24(28)14-13-23(27)26(16-18-9-5-4-6-10-18)17-19-15-21(25-31-19)20-11-7-8-12-22(20)29-2/h4-12,19H,3,13-17H2,1-2H3/t19-/m0/s1
InChIKeyMLISZMOWFRAPQE-IBGZPJMESA-N
MW424.50 g/mol
LogP3.56
Rot. Bonds10

About ethyl 4-[benzyl-[[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate

ethyl 4-[benzyl-[[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate (PubChem CID 7356159) has the molecular formula C24H28N2O5 and a molecular weight of 424.50 g/mol. Its IUPAC name is ethyl 4-[benzyl-[[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[benzyl-[[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate
PubChem CID7356159
Molecular FormulaC24H28N2O5
Molecular Weight424.50 g/mol
Exact Mass424.20
IUPAC Nameethyl 4-[benzyl-[[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(Cc1ccccc1)C[C@@H]1CC(c2ccccc2OC)=NO1
InChIInChI=1S/C24H28N2O5/c1-3-30-24(28)14-13-23(27)26(16-18-9-5-4-6-10-18)17-19-15-21(25-31-19)20-11-7-8-12-22(20)29-2/h4-12,19H,3,13-17H2,1-2H3/t19-/m0/s1
InChIKeyMLISZMOWFRAPQE-IBGZPJMESA-N
XLogP3.56
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[benzyl-[[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate with MolForge

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Related Compounds

ethyl 4-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate
CID 42790221
N-benzyl-4-fluoro-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 42789979
1-benzyl-3-tert-butyl-1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42790373
N-benzyl-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]naphthalene-1-carboxamide
CID 42789990
ethyl 4-[ethyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-4-oxobutanoate
CID 42790278
(5S)-N,N-dibenzyl-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 29095200
N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 42790044
N-[(3-methoxyphenyl)methyl]-N-[[(5S)-3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]propanamide
CID 93143642
1-benzyl-3-ethyl-1-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42816149
N-benzyl-N-[[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-methoxyacetamide
CID 7231245
N-benzyl-N-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 42790217
1-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-propan-2-yl-1-[[4-(trifluoromethyl)phenyl]methyl]urea
CID 42816114

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[benzyl-[[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[benzyl-[[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate (CID 7356159) is ethyl 4-[benzyl-[[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[benzyl-[[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[benzyl-[[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(Cc1ccccc1)C[C@@H]1CC(c2ccccc2OC)=NO1.
What is the InChIKey of ethyl 4-[benzyl-[[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate?
The InChIKey is MLISZMOWFRAPQE-IBGZPJMESA-N. The full InChI is InChI=1S/C24H28N2O5/c1-3-30-24(28)14-13-23(27)26(16-18-9-5-4-6-10-18)17-19-15-21(25-31-19)20-11-7-8-12-22(20)29-2/h4-12,19H,3,13-17H2,1-2H3/t19-/m0/s1.
What are the key properties of ethyl 4-[benzyl-[[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate?
ethyl 4-[benzyl-[[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate has a molecular weight of 424.50 g/mol, XLogP of 3.56, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[benzyl-[[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate is sourced from PubChem (CID 7356159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).