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

C23H25FN2O4 — CID 42790221

IUPACethyl 4-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(Cc1ccccc1)CC1CC(c2ccccc2F)=NO1
InChIInChI=1S/C23H25FN2O4/c1-2-29-23(28)13-12-22(27)26(15-17-8-4-3-5-9-17)16-18-14-21(25-30-18)19-10-6-7-11-20(19)24/h3-11,18H,2,12-16H2,1H3
InChIKeyKKTDXYFESVJNIS-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.69
Rot. Bonds9

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

ethyl 4-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate (PubChem CID 42790221) has the molecular formula C23H25FN2O4 and a molecular weight of 412.46 g/mol. Its IUPAC name is ethyl 4-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate
PubChem CID42790221
Molecular FormulaC23H25FN2O4
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Nameethyl 4-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(Cc1ccccc1)CC1CC(c2ccccc2F)=NO1
InChIInChI=1S/C23H25FN2O4/c1-2-29-23(28)13-12-22(27)26(15-17-8-4-3-5-9-17)16-18-14-21(25-30-18)19-10-6-7-11-20(19)24/h3-11,18H,2,12-16H2,1H3
InChIKeyKKTDXYFESVJNIS-UHFFFAOYSA-N
XLogP3.69
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[benzyl-[[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate
CID 7356159
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
N-benzyl-N-[[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methylbenzamide
CID 7282967
ethyl 4-[ethyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-4-oxobutanoate
CID 42790278
3-tert-butyl-1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]urea
CID 7238596
1-benzyl-3-ethyl-1-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 42816149
N-benzyl-4-fluoro-N-[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]benzamide
CID 42789979
N-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzamide
CID 42793709
N-[[3-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(2-fluorophenyl)methyl]propanamide
CID 42815733
1-[[(5R)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-[(4-fluorophenyl)methyl]-3-naphthalen-1-ylurea
CID 93116064
(2R)-1-[benzyl-[[(5S)-3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-3-phenylpropan-2-ol
CID 93177489

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate (CID 42790221) is ethyl 4-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(Cc1ccccc1)CC1CC(c2ccccc2F)=NO1.
What is the InChIKey of ethyl 4-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate?
The InChIKey is KKTDXYFESVJNIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN2O4/c1-2-29-23(28)13-12-22(27)26(15-17-8-4-3-5-9-17)16-18-14-21(25-30-18)19-10-6-7-11-20(19)24/h3-11,18H,2,12-16H2,1H3.
What are the key properties of ethyl 4-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate?
ethyl 4-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate has a molecular weight of 412.46 g/mol, XLogP of 3.69, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[benzyl-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]amino]-4-oxobutanoate is sourced from PubChem (CID 42790221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).