methyl (1'S,4R,5'R,6'R,7'R)-7'-methyl-4'-oxo-6'-phenylspiro[4H-1,3-oxazole-5,8'-bicyclo[3.2.1]oct-2-ene]-4-carboxylate

C19H19NO4 — CID 101488537

IUPACmethyl (1'S,4R,5'R,6'R,7'R)-7'-methyl-4'-oxo-6'-phenylspiro[4H-1,3-oxazole-5,8'-bicyclo[3.2.1]oct-2-ene]-4-carboxylate
SMILESCOC(=O)[C@@H]1N=COC12C1C=CC(=O)[C@@H]2[C@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C19H19NO4/c1-11-13-8-9-14(21)16(15(11)12-6-4-3-5-7-12)19(13)17(18(22)23-2)20-10-24-19/h3-11,13,15-17H,1-2H3/t11-,13?,15-,16+,17-,19?/m0/s1
InChIKeyBOTUALQNJNZHKF-QIDGEOLRSA-N
MW325.36 g/mol
LogP2.13
Rot. Bonds2

About methyl (1'S,4R,5'R,6'R,7'R)-7'-methyl-4'-oxo-6'-phenylspiro[4H-1,3-oxazole-5,8'-bicyclo[3.2.1]oct-2-ene]-4-carboxylate

methyl (1'S,4R,5'R,6'R,7'R)-7'-methyl-4'-oxo-6'-phenylspiro[4H-1,3-oxazole-5,8'-bicyclo[3.2.1]oct-2-ene]-4-carboxylate (PubChem CID 101488537) has the molecular formula C19H19NO4 and a molecular weight of 325.36 g/mol. Its IUPAC name is methyl (1'S,4R,5'R,6'R,7'R)-7'-methyl-4'-oxo-6'-phenylspiro[4H-1,3-oxazole-5,8'-bicyclo[3.2.1]oct-2-ene]-4-carboxylate.

Molecular Properties

Compound Namemethyl (1'S,4R,5'R,6'R,7'R)-7'-methyl-4'-oxo-6'-phenylspiro[4H-1,3-oxazole-5,8'-bicyclo[3.2.1]oct-2-ene]-4-carboxylate
PubChem CID101488537
Molecular FormulaC19H19NO4
Molecular Weight325.36 g/mol
Exact Mass325.13
IUPAC Namemethyl (1'S,4R,5'R,6'R,7'R)-7'-methyl-4'-oxo-6'-phenylspiro[4H-1,3-oxazole-5,8'-bicyclo[3.2.1]oct-2-ene]-4-carboxylate
SMILESCOC(=O)[C@@H]1N=COC12C1C=CC(=O)[C@@H]2[C@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C19H19NO4/c1-11-13-8-9-14(21)16(15(11)12-6-4-3-5-7-12)19(13)17(18(22)23-2)20-10-24-19/h3-11,13,15-17H,1-2H3/t11-,13?,15-,16+,17-,19?/m0/s1
InChIKeyBOTUALQNJNZHKF-QIDGEOLRSA-N
XLogP2.13
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl (1'S,4R,5'R,6'R,7'R)-7'-methyl-4'-oxo-6'-phenylspiro[4H-1,3-oxazole-5,8'-bicyclo[3.2.1]oct-2-ene]-4-carboxylate with MolForge

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Related Compounds

methyl (4S,5S)-5-(1,1,2,2,2-pentafluoroethyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate
CID 102002987
methyl (4S,5S)-5-[chloro(difluoro)methyl]-5-phenyl-4H-1,3-oxazole-4-carboxylate
CID 102002986
methyl (4S,5S)-5-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-5-phenyl-4H-1,3-oxazole-4-carboxylate
CID 102002988
methyl 6-(4-fluorophenyl)-2,3-dimethyl-4-phenyl-2,3,4,5-tetrahydropyridine-5-carboxylate
CID 123406482
methyl (1R,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-5-oxo-2-phenylcyclopentane-1-carboxylate
CID 10521711
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
methyl (5S,6R)-4-oxo-6-phenyl-5,6-dihydrocyclopenta[b]thiophene-5-carboxylate
CID 135038329
[(1R,2S,3S)-2-methyl-3-phenylcyclopropyl]-phenylmethanone
CID 23243414
methyl 3-hydroxy-1,4-dimethyl-2-oxo-5-phenylcyclopentane-1-carboxylate
CID 134966986
methyl (2S,3S,4R,5R)-4-acetyl-3,5-diphenylpyrrolidine-2-carboxylate
CID 102039180
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylate
CID 6921319
methyl 6-fluoro-4-oxobicyclo[3.1.0]hex-2-ene-6-carboxylate
CID 20715396

Frequently Asked Questions

What is the IUPAC name of methyl (1'S,4R,5'R,6'R,7'R)-7'-methyl-4'-oxo-6'-phenylspiro[4H-1,3-oxazole-5,8'-bicyclo[3.2.1]oct-2-ene]-4-carboxylate?
The IUPAC name of methyl (1'S,4R,5'R,6'R,7'R)-7'-methyl-4'-oxo-6'-phenylspiro[4H-1,3-oxazole-5,8'-bicyclo[3.2.1]oct-2-ene]-4-carboxylate (CID 101488537) is methyl (1'S,4R,5'R,6'R,7'R)-7'-methyl-4'-oxo-6'-phenylspiro[4H-1,3-oxazole-5,8'-bicyclo[3.2.1]oct-2-ene]-4-carboxylate.
What is the SMILES notation for methyl (1'S,4R,5'R,6'R,7'R)-7'-methyl-4'-oxo-6'-phenylspiro[4H-1,3-oxazole-5,8'-bicyclo[3.2.1]oct-2-ene]-4-carboxylate?
The canonical SMILES for methyl (1'S,4R,5'R,6'R,7'R)-7'-methyl-4'-oxo-6'-phenylspiro[4H-1,3-oxazole-5,8'-bicyclo[3.2.1]oct-2-ene]-4-carboxylate is COC(=O)[C@@H]1N=COC12C1C=CC(=O)[C@@H]2[C@H](c2ccccc2)[C@H]1C.
What is the InChIKey of methyl (1'S,4R,5'R,6'R,7'R)-7'-methyl-4'-oxo-6'-phenylspiro[4H-1,3-oxazole-5,8'-bicyclo[3.2.1]oct-2-ene]-4-carboxylate?
The InChIKey is BOTUALQNJNZHKF-QIDGEOLRSA-N. The full InChI is InChI=1S/C19H19NO4/c1-11-13-8-9-14(21)16(15(11)12-6-4-3-5-7-12)19(13)17(18(22)23-2)20-10-24-19/h3-11,13,15-17H,1-2H3/t11-,13?,15-,16+,17-,19?/m0/s1.
What are the key properties of methyl (1'S,4R,5'R,6'R,7'R)-7'-methyl-4'-oxo-6'-phenylspiro[4H-1,3-oxazole-5,8'-bicyclo[3.2.1]oct-2-ene]-4-carboxylate?
methyl (1'S,4R,5'R,6'R,7'R)-7'-methyl-4'-oxo-6'-phenylspiro[4H-1,3-oxazole-5,8'-bicyclo[3.2.1]oct-2-ene]-4-carboxylate has a molecular weight of 325.36 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1'S,4R,5'R,6'R,7'R)-7'-methyl-4'-oxo-6'-phenylspiro[4H-1,3-oxazole-5,8'-bicyclo[3.2.1]oct-2-ene]-4-carboxylate is sourced from PubChem (CID 101488537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).