ethyl 4-[[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate

C23H25N3O4 — CID 7418919

IUPACethyl 4-[[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate
SMILESC=CCN(C[C@H]1CC(c2ccccc2)=NO1)C(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C23H25N3O4/c1-3-14-26(16-20-15-21(25-30-20)17-8-6-5-7-9-17)23(28)24-19-12-10-18(11-13-19)22(27)29-4-2/h3,5-13,20H,1,4,14-16H2,2H3,(H,24,28)/t20-/m1/s1
InChIKeyVUMDGCQNQGNIQS-HXUWFJFHSA-N
MW407.47 g/mol
LogP4.08
Rot. Bonds8

About ethyl 4-[[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate

ethyl 4-[[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate (PubChem CID 7418919) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is ethyl 4-[[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate
PubChem CID7418919
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Nameethyl 4-[[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate
SMILESC=CCN(C[C@H]1CC(c2ccccc2)=NO1)C(=O)Nc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C23H25N3O4/c1-3-14-26(16-20-15-21(25-30-20)17-8-6-5-7-9-17)23(28)24-19-12-10-18(11-13-19)22(27)29-4-2/h3,5-13,20H,1,4,14-16H2,2H3,(H,24,28)/t20-/m1/s1
InChIKeyVUMDGCQNQGNIQS-HXUWFJFHSA-N
XLogP4.08
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-[[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate with MolForge

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Related Compounds

ethyl 4-[[[3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate
CID 42790386
ethyl 4-[[methyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]carbamoyl]amino]benzoate
CID 42790505
3-benzyl-1-[[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-prop-2-enylurea
CID 7399757
N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-N-prop-2-enyl-2-thiophen-2-ylacetamide
CID 42790246
N-[[3-(2-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-prop-2-enylpropanamide
CID 42816003
1-methyl-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-phenylurea
CID 42790422
3-fluoro-N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-prop-2-enylbenzamide
CID 42789889
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
N-[[3-(2-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-4-methyl-N-prop-2-enylbenzamide
CID 42793709
ethyl 4-[[[1-[(2-methylphenyl)methyl]pyrrol-2-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate
CID 3274368
1-benzyl-3-(3-cyanophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 4167751
1-ethyl-3-(2-fluorophenyl)-1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 5201445

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate (CID 7418919) is ethyl 4-[[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate is C=CCN(C[C@H]1CC(c2ccccc2)=NO1)C(=O)Nc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-[[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate?
The InChIKey is VUMDGCQNQGNIQS-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-3-14-26(16-20-15-21(25-30-20)17-8-6-5-7-9-17)23(28)24-19-12-10-18(11-13-19)22(27)29-4-2/h3,5-13,20H,1,4,14-16H2,2H3,(H,24,28)/t20-/m1/s1.
What are the key properties of ethyl 4-[[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate?
ethyl 4-[[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate has a molecular weight of 407.47 g/mol, XLogP of 4.08, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[(5R)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl-prop-2-enylcarbamoyl]amino]benzoate is sourced from PubChem (CID 7418919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).