benzyl 5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazole-3-carboxylate

C24H33NO5 — CID 57229040

IUPACbenzyl 5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazole-3-carboxylate
SMILESCCOC(=O)C(=CC1=C(CC(C)C)N(C(=O)OCc2ccccc2)C(C)(C)O1)CC
InChIInChI=1S/C24H33NO5/c1-7-19(22(26)28-8-2)15-21-20(14-17(3)4)25(24(5,6)30-21)23(27)29-16-18-12-10-9-11-13-18/h9-13,15,17H,7-8,14,16H2,1-6H3
InChIKeyKYWLMKSXKHVHBX-UHFFFAOYSA-N
MW415.53 g/mol
LogP5.55
Rot. Bonds8

About benzyl 5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazole-3-carboxylate

benzyl 5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazole-3-carboxylate (PubChem CID 57229040) has the molecular formula C24H33NO5 and a molecular weight of 415.53 g/mol. Its IUPAC name is benzyl 5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazole-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazole-3-carboxylate
PubChem CID57229040
Molecular FormulaC24H33NO5
Molecular Weight415.53 g/mol
Exact Mass415.24
IUPAC Namebenzyl 5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazole-3-carboxylate
SMILESCCOC(=O)C(=CC1=C(CC(C)C)N(C(=O)OCc2ccccc2)C(C)(C)O1)CC
InChIInChI=1S/C24H33NO5/c1-7-19(22(26)28-8-2)15-21-20(14-17(3)4)25(24(5,6)30-21)23(27)29-16-18-12-10-9-11-13-18/h9-13,15,17H,7-8,14,16H2,1-6H3
InChIKeyKYWLMKSXKHVHBX-UHFFFAOYSA-N
XLogP5.55
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.53
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl (2E,4Z)-5-(dimethylcarbamoyloxy)-5-phenylpenta-2,4-dienoate
CID 138965795
1-Benzyl 3-ethyl 4-ethyl-2,5-dihydro-1H-pyrrole-1,3-dicarboxylate
CID 129030992
Methyl 5-[4-[(2,4-difluorophenyl)methoxy]-2-methyl-6-oxo-1-pyridinyl]-4-fluorocyclohexa-1,5-diene-1-carboxylate
CID 164147787
butyl (E)-3-(3-benzyl-2-oxo-5-phenyl-1,3-oxazol-4-yl)prop-2-enoate
CID 72723279
[(Z)-3-ethoxy-3-oxo-1-phenylprop-1-enyl] piperidine-1-carboxylate
CID 102313671
t-butyl N-(benzyloxycarbonyl)2-isopropyl-2,5-dihydro-1h-pyrrole-3-carboxylate
CID 129843883
ethyl (Z)-3-[di(propan-2-yl)carbamoyloxy]-3-phenylprop-2-enoate
CID 138972952
O4-benzyl O1-tert-butyl 2,3-dihydropyrrole-1,4-dicarboxylate
CID 10566356
benzyl (4S,5S)-5-[(E)-2-ethoxycarbonylbut-1-enyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 14681750
benzyl (4S,5S)-5-[(E)-2-ethoxycarbonylpent-1-enyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 15107072
benzyl (4S,5S)-5-[(E)-2-ethoxycarbonyl-3-methylbut-1-enyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 15107080
(E)-3-[2,2-dimethyl-4-(2-methylpropyl)-3-phenylmethoxycarbonyl-1,3-oxazol-5-yl]prop-2-enoic acid
CID 17914056

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazole-3-carboxylate?
The IUPAC name of benzyl 5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazole-3-carboxylate (CID 57229040) is benzyl 5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazole-3-carboxylate.
What is the SMILES notation for benzyl 5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazole-3-carboxylate?
The canonical SMILES for benzyl 5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazole-3-carboxylate is CCOC(=O)C(=CC1=C(CC(C)C)N(C(=O)OCc2ccccc2)C(C)(C)O1)CC.
What is the InChIKey of benzyl 5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazole-3-carboxylate?
The InChIKey is KYWLMKSXKHVHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO5/c1-7-19(22(26)28-8-2)15-21-20(14-17(3)4)25(24(5,6)30-21)23(27)29-16-18-12-10-9-11-13-18/h9-13,15,17H,7-8,14,16H2,1-6H3.
What are the key properties of benzyl 5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazole-3-carboxylate?
benzyl 5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazole-3-carboxylate has a molecular weight of 415.53 g/mol, XLogP of 5.55, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazole-3-carboxylate is sourced from PubChem (CID 57229040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).