methyl 2-[(2-benzyl-1,3-oxazole-4-carbonyl)amino]-3-methylbut-2-enoate

C17H18N2O4 — CID 171983521

IUPACmethyl 2-[(2-benzyl-1,3-oxazole-4-carbonyl)amino]-3-methylbut-2-enoate
SMILESCOC(=O)C(NC(=O)c1coc(Cc2ccccc2)n1)=C(C)C
InChIInChI=1S/C17H18N2O4/c1-11(2)15(17(21)22-3)19-16(20)13-10-23-14(18-13)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,19,20)
InChIKeyRJGXNHVDLHNESO-UHFFFAOYSA-N
MW314.34 g/mol
LogP2.46
Rot. Bonds5

About methyl 2-[(2-benzyl-1,3-oxazole-4-carbonyl)amino]-3-methylbut-2-enoate

methyl 2-[(2-benzyl-1,3-oxazole-4-carbonyl)amino]-3-methylbut-2-enoate (PubChem CID 171983521) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is methyl 2-[(2-benzyl-1,3-oxazole-4-carbonyl)amino]-3-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2-benzyl-1,3-oxazole-4-carbonyl)amino]-3-methylbut-2-enoate
PubChem CID171983521
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Namemethyl 2-[(2-benzyl-1,3-oxazole-4-carbonyl)amino]-3-methylbut-2-enoate
SMILESCOC(=O)C(NC(=O)c1coc(Cc2ccccc2)n1)=C(C)C
InChIInChI=1S/C17H18N2O4/c1-11(2)15(17(21)22-3)19-16(20)13-10-23-14(18-13)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,19,20)
InChIKeyRJGXNHVDLHNESO-UHFFFAOYSA-N
XLogP2.46
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;methyl 2-benzyl-1,3-oxazole-4-carboxylate
CID 91273560
2-[(4-phenylphenyl)methyl]-1,3-oxazole-4-carboxylic acid
CID 176989464
2-[(3-methoxyphenyl)methyl]-1,3-oxazole-4-carboxylic acid
CID 115083847
2-(methylaminomethyl)-N-(3-phenylpropyl)-1,3-oxazole-4-carboxamide
CID 3671198
2-[(3-acetylphenyl)methyl]-1,3-oxazole-4-carbonyl chloride
CID 86664917
2-[(2-hydroxyphenyl)methyl]-1,3-oxazole-4-carboxylic acid
CID 115084007
N-benzyl-2-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1,3-oxazole-4-carboxamide
CID 46043476
N-(9H-fluoren-9-yl)-2-(methylaminomethyl)-1,3-oxazole-4-carboxamide
CID 3692959
2-(pyridin-4-ylmethyl)-1,3-oxazole-4-carboxamide
CID 118471265
N-(3-methoxypropyl)-2-[[3-methoxypropyl-(2-phenylacetyl)amino]methyl]-1,3-oxazole-4-carboxamide
CID 3454944
2-[[benzyl-[(4-methoxyphenyl)methyl]amino]methyl]-N-(furan-2-ylmethyl)-1,3-oxazole-4-carboxamide
CID 42833087
2-[(4-benzylpiperazin-1-yl)methyl]-N-(cyclopropylmethyl)-1,3-oxazole-4-carboxamide
CID 42856210

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-benzyl-1,3-oxazole-4-carbonyl)amino]-3-methylbut-2-enoate?
The IUPAC name of methyl 2-[(2-benzyl-1,3-oxazole-4-carbonyl)amino]-3-methylbut-2-enoate (CID 171983521) is methyl 2-[(2-benzyl-1,3-oxazole-4-carbonyl)amino]-3-methylbut-2-enoate.
What is the SMILES notation for methyl 2-[(2-benzyl-1,3-oxazole-4-carbonyl)amino]-3-methylbut-2-enoate?
The canonical SMILES for methyl 2-[(2-benzyl-1,3-oxazole-4-carbonyl)amino]-3-methylbut-2-enoate is COC(=O)C(NC(=O)c1coc(Cc2ccccc2)n1)=C(C)C.
What is the InChIKey of methyl 2-[(2-benzyl-1,3-oxazole-4-carbonyl)amino]-3-methylbut-2-enoate?
The InChIKey is RJGXNHVDLHNESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4/c1-11(2)15(17(21)22-3)19-16(20)13-10-23-14(18-13)9-12-7-5-4-6-8-12/h4-8,10H,9H2,1-3H3,(H,19,20).
What are the key properties of methyl 2-[(2-benzyl-1,3-oxazole-4-carbonyl)amino]-3-methylbut-2-enoate?
methyl 2-[(2-benzyl-1,3-oxazole-4-carbonyl)amino]-3-methylbut-2-enoate has a molecular weight of 314.34 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-benzyl-1,3-oxazole-4-carbonyl)amino]-3-methylbut-2-enoate is sourced from PubChem (CID 171983521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).