tert-butyl 4-[[5-ethoxycarbonyl-3-(phenoxymethyl)pyrazol-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C24H33N3O6 — CID 70654326

IUPACtert-butyl 4-[[5-ethoxycarbonyl-3-(phenoxymethyl)pyrazol-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)c1cc(COc2ccccc2)nn1CC1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H33N3O6/c1-7-30-21(28)20-13-17(15-31-19-11-9-8-10-12-19)25-26(20)14-18-16-32-24(5,6)27(18)22(29)33-23(2,3)4/h8-13,18H,7,14-16H2,1-6H3
InChIKeyFWBVNHVAVFQMLH-UHFFFAOYSA-N
MW459.54 g/mol
LogP4.01
Rot. Bonds7

About tert-butyl 4-[[5-ethoxycarbonyl-3-(phenoxymethyl)pyrazol-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[[5-ethoxycarbonyl-3-(phenoxymethyl)pyrazol-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 70654326) has the molecular formula C24H33N3O6 and a molecular weight of 459.54 g/mol. Its IUPAC name is tert-butyl 4-[[5-ethoxycarbonyl-3-(phenoxymethyl)pyrazol-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[5-ethoxycarbonyl-3-(phenoxymethyl)pyrazol-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID70654326
Molecular FormulaC24H33N3O6
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Nametert-butyl 4-[[5-ethoxycarbonyl-3-(phenoxymethyl)pyrazol-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCCOC(=O)c1cc(COc2ccccc2)nn1CC1COC(C)(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H33N3O6/c1-7-30-21(28)20-13-17(15-31-19-11-9-8-10-12-19)25-26(20)14-18-16-32-24(5,6)27(18)22(29)33-23(2,3)4/h8-13,18H,7,14-16H2,1-6H3
InChIKeyFWBVNHVAVFQMLH-UHFFFAOYSA-N
XLogP4.01
TPSA92.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[5-ethoxycarbonyl-3-(phenoxymethyl)pyrazol-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

tert-butyl (4S)-2,2-dimethyl-4-[(2S)-2-(3-phenylmethoxyphenoxy)butyl]-1,3-oxazolidine-3-carboxylate
CID 66705883
tert-butyl (4S)-2,2-dimethyl-4-[(4-phenoxyphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 57120841
tert-butyl (4S)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 15850664
tert-butyl (4R)-2,2-dimethyl-4-(2-phenylethyl)-1,3-oxazolidine-3-carboxylate
CID 10990397
tert-butyl (4S)-4-[(3-formylphenoxy)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 87655300
dimethyl 1-[[(4R)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-4-yl]methyl]triazole-4,5-dicarboxylate
CID 16720365
tert-butyl (4S)-2,2-dimethyl-4-[[1-(phenylmethoxymethyl)cyclopropyl]methyl]-1,3-oxazolidine-3-carboxylate
CID 22882480
tert-butyl (4R)-2,2-dimethyl-4-(4-phenylmethoxybenzoyl)-1,3-oxazolidine-3-carboxylate
CID 11101682
tert-butyl 2,2-dimethyl-4-[(N-methylanilino)methyl]-1,3-oxazolidine-3-carboxylate
CID 67271529
tert-butyl (4S)-4-[(2R)-2-hydroxy-2-phenylethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 91369582
tert-butyl (4R)-4-[[[(2S)-1-methoxy-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]amino]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 45277540
tert-butyl 4-(4-ethoxy-4-oxobutyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 137333252

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[5-ethoxycarbonyl-3-(phenoxymethyl)pyrazol-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[[5-ethoxycarbonyl-3-(phenoxymethyl)pyrazol-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 70654326) is tert-butyl 4-[[5-ethoxycarbonyl-3-(phenoxymethyl)pyrazol-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[[5-ethoxycarbonyl-3-(phenoxymethyl)pyrazol-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[[5-ethoxycarbonyl-3-(phenoxymethyl)pyrazol-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CCOC(=O)c1cc(COc2ccccc2)nn1CC1COC(C)(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[[5-ethoxycarbonyl-3-(phenoxymethyl)pyrazol-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is FWBVNHVAVFQMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O6/c1-7-30-21(28)20-13-17(15-31-19-11-9-8-10-12-19)25-26(20)14-18-16-32-24(5,6)27(18)22(29)33-23(2,3)4/h8-13,18H,7,14-16H2,1-6H3.
What are the key properties of tert-butyl 4-[[5-ethoxycarbonyl-3-(phenoxymethyl)pyrazol-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[[5-ethoxycarbonyl-3-(phenoxymethyl)pyrazol-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 459.54 g/mol, XLogP of 4.01, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[5-ethoxycarbonyl-3-(phenoxymethyl)pyrazol-1-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 70654326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).