methyl 3-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole-6-carboxylate

C17H21NO4 — CID 19899074

IUPACmethyl 3-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole-6-carboxylate
SMILESCOC(=O)C1CCC2ON=C(c3ccc(OC)cc3)C2CC1
InChIInChI=1S/C17H21NO4/c1-20-13-7-3-11(4-8-13)16-14-9-5-12(17(19)21-2)6-10-15(14)22-18-16/h3-4,7-8,12,14-15H,5-6,9-10H2,1-2H3
InChIKeyZXYNCBSLTGREOI-UHFFFAOYSA-N
MW303.36 g/mol
LogP2.78
Rot. Bonds3

About methyl 3-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole-6-carboxylate

methyl 3-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole-6-carboxylate (PubChem CID 19899074) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is methyl 3-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole-6-carboxylate
PubChem CID19899074
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namemethyl 3-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole-6-carboxylate
SMILESCOC(=O)C1CCC2ON=C(c3ccc(OC)cc3)C2CC1
InChIInChI=1S/C17H21NO4/c1-20-13-7-3-11(4-8-13)16-14-9-5-12(17(19)21-2)6-10-15(14)22-18-16/h3-4,7-8,12,14-15H,5-6,9-10H2,1-2H3
InChIKeyZXYNCBSLTGREOI-UHFFFAOYSA-N
XLogP2.78
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole-6-carboxylate with MolForge

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Related Compounds

methyl 3,4-bis(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 16640411
methyl 4-(4-methoxyanilino)cyclohexane-1-carboxylate
CID 13394768
[3-(4-fluorophenyl)-3a,4,6,6a-tetrahydropyrrolo[3,4-d][1,2]oxazol-5-yl]-(4-methoxyphenyl)methanone
CID 71448329
4-O-[4-[4-[4-(4-methoxycarbonylcyclohexanecarbonyl)oxyphenoxy]carbonylcyclohexanecarbonyl]oxyphenyl] 1-O-methyl cyclohexane-1,4-dicarboxylate
CID 168764542
3-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
CID 90444099
3-(4-methoxyphenyl)-3a,4,5,9b-tetrahydrobenzo[g][1,2]benzoxazole
CID 71398420
(3aR,4S,6R,6aS)-3-(4-methoxyphenyl)-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,2]oxazole-4,6-dicarboxylic acid
CID 127040133
methyl 1-(4-methoxyphenyl)sulfonylpiperidine-4-carboxylate
CID 737721
dimethyl (1R,4S,5R,7R)-5-hydroxy-7-(4-methoxyphenyl)cycloheptane-1,4-dicarboxylate
CID 10616838
(1S,2S,6R,8R)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one
CID 98044303
(1R,2S,6R,8S)-5-(4-methoxyphenyl)-3,9,11-trioxa-4-azatricyclo[6.2.1.02,6]undec-4-en-7-one
CID 98394538
(4R,5R)-N-(4-methoxyphenyl)-4-methyl-3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 139218990

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole-6-carboxylate?
The IUPAC name of methyl 3-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole-6-carboxylate (CID 19899074) is methyl 3-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole-6-carboxylate.
What is the SMILES notation for methyl 3-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole-6-carboxylate?
The canonical SMILES for methyl 3-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole-6-carboxylate is COC(=O)C1CCC2ON=C(c3ccc(OC)cc3)C2CC1.
What is the InChIKey of methyl 3-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole-6-carboxylate?
The InChIKey is ZXYNCBSLTGREOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO4/c1-20-13-7-3-11(4-8-13)16-14-9-5-12(17(19)21-2)6-10-15(14)22-18-16/h3-4,7-8,12,14-15H,5-6,9-10H2,1-2H3.
What are the key properties of methyl 3-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole-6-carboxylate?
methyl 3-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole-6-carboxylate has a molecular weight of 303.36 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methoxyphenyl)-4,5,6,7,8,8a-hexahydro-3aH-cyclohepta[d][1,2]oxazole-6-carboxylate is sourced from PubChem (CID 19899074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).