methyl 4-[[(5S)-3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylate

C18H23NO4 — CID 92560557

IUPACmethyl 4-[[(5S)-3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylate
SMILESCOC(=O)C1(C[C@H]2CC(c3cccc(C)c3)=NO2)CCOCC1
InChIInChI=1S/C18H23NO4/c1-13-4-3-5-14(10-13)16-11-15(23-19-16)12-18(17(20)21-2)6-8-22-9-7-18/h3-5,10,15H,6-9,11-12H2,1-2H3/t15-/m1/s1
InChIKeyUXDRRAPOTNBLEK-OAHLLOKOSA-N
MW317.38 g/mol
LogP2.85
Rot. Bonds4

About methyl 4-[[(5S)-3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylate

methyl 4-[[(5S)-3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylate (PubChem CID 92560557) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is methyl 4-[[(5S)-3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[(5S)-3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylate
PubChem CID92560557
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Namemethyl 4-[[(5S)-3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylate
SMILESCOC(=O)C1(C[C@H]2CC(c3cccc(C)c3)=NO2)CCOCC1
InChIInChI=1S/C18H23NO4/c1-13-4-3-5-14(10-13)16-11-15(23-19-16)12-18(17(20)21-2)6-8-22-9-7-18/h3-5,10,15H,6-9,11-12H2,1-2H3/t15-/m1/s1
InChIKeyUXDRRAPOTNBLEK-OAHLLOKOSA-N
XLogP2.85
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(5S)-3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylate with MolForge

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Related Compounds

4-[[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
CID 110215400
1-O-tert-butyl 4-O-methyl 4-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]piperidine-1,4-dicarboxylate
CID 23641173
4-[[(5S)-3-(3-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(3-hydroxypropyl)oxane-4-carboxamide
CID 92568520
4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
CID 92601426
4-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-(2-pyridin-4-ylethyl)oxane-4-carboxamide
CID 110215462
4-[[3-[4-(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylic acid
CID 110215409
2-[3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]ethanamine
CID 105456448
4-[[3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[(4-methoxyphenyl)methyl]oxane-4-carboxamide
CID 110215352
N-(2-hydroxyethyl)-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 92601415
N-(2-methoxyethyl)-4-[[(5S)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 92611171
ethyl 4-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1-propylpiperidine-4-carboxylate
CID 92586947
N-[2-(3-fluorophenyl)ethyl]-4-[[(5R)-3-(2-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxamide
CID 92601419

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5S)-3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylate?
The IUPAC name of methyl 4-[[(5S)-3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylate (CID 92560557) is methyl 4-[[(5S)-3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylate.
What is the SMILES notation for methyl 4-[[(5S)-3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylate?
The canonical SMILES for methyl 4-[[(5S)-3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylate is COC(=O)C1(C[C@H]2CC(c3cccc(C)c3)=NO2)CCOCC1.
What is the InChIKey of methyl 4-[[(5S)-3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylate?
The InChIKey is UXDRRAPOTNBLEK-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23NO4/c1-13-4-3-5-14(10-13)16-11-15(23-19-16)12-18(17(20)21-2)6-8-22-9-7-18/h3-5,10,15H,6-9,11-12H2,1-2H3/t15-/m1/s1.
What are the key properties of methyl 4-[[(5S)-3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylate?
methyl 4-[[(5S)-3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylate has a molecular weight of 317.38 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5S)-3-(3-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]oxane-4-carboxylate is sourced from PubChem (CID 92560557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).