benzyl 5-(hydroxymethyl)-2,2-dimethyl-4-(triazol-2-ylmethyl)-1,3-oxazolidine-3-carboxylate

C17H22N4O4 — CID 142742202

IUPACbenzyl 5-(hydroxymethyl)-2,2-dimethyl-4-(triazol-2-ylmethyl)-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)OC(CO)C(Cn2nccn2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H22N4O4/c1-17(2)21(16(23)24-12-13-6-4-3-5-7-13)14(15(11-22)25-17)10-20-18-8-9-19-20/h3-9,14-15,22H,10-12H2,1-2H3
InChIKeyURFKQFWJGOQHMB-UHFFFAOYSA-N
MW346.39 g/mol
LogP1.41
Rot. Bonds5

About benzyl 5-(hydroxymethyl)-2,2-dimethyl-4-(triazol-2-ylmethyl)-1,3-oxazolidine-3-carboxylate

benzyl 5-(hydroxymethyl)-2,2-dimethyl-4-(triazol-2-ylmethyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 142742202) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is benzyl 5-(hydroxymethyl)-2,2-dimethyl-4-(triazol-2-ylmethyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(hydroxymethyl)-2,2-dimethyl-4-(triazol-2-ylmethyl)-1,3-oxazolidine-3-carboxylate
PubChem CID142742202
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC Namebenzyl 5-(hydroxymethyl)-2,2-dimethyl-4-(triazol-2-ylmethyl)-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)OC(CO)C(Cn2nccn2)N1C(=O)OCc1ccccc1
InChIInChI=1S/C17H22N4O4/c1-17(2)21(16(23)24-12-13-6-4-3-5-7-13)14(15(11-22)25-17)10-20-18-8-9-19-20/h3-9,14-15,22H,10-12H2,1-2H3
InChIKeyURFKQFWJGOQHMB-UHFFFAOYSA-N
XLogP1.41
TPSA89.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

benzyl (4R,5S)-4-[3-[hydroxy(diphenyl)silyl]-3-methylbutyl]-5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 71002734
benzyl 4-benzyl-5-hydroxy-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 142626217
benzyl 4-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 14633851
benzyl (4S,5S)-4-(cyclohexylmethyl)-5-[[(4S)-5,5-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 67661202
tert-butyl (4R,5S)-5-(hydroxymethyl)-2,2-dimethyl-4-(pyrazol-1-ylmethyl)-1,3-oxazolidine-3-carboxylate
CID 134608089
benzyl (4S,5S)-2,2-dimethyl-5-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropyl]-4-[(4-pyridin-4-ylphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 67406356
benzyl 5-(diphenylphosphoryloxymethyl)-2,2-dimethyl-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-oxazolidine-3-carboxylate
CID 70081898
benzyl (4S,5S)-5-(2-ethoxycarbonylbut-1-enyl)-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
CID 70040836
benzyl N-[[5-(hydroxymethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]carbamate
CID 14526378
benzyl (4R)-4-formyl-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11414364
1-[(4S,6aR)-4-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]oxazol-3-yl]ethanone
CID 59311365
benzyl (4R,5S)-4-[methoxy(methyl)carbamoyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
CID 10830674

Frequently Asked Questions

What is the IUPAC name of benzyl 5-(hydroxymethyl)-2,2-dimethyl-4-(triazol-2-ylmethyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl 5-(hydroxymethyl)-2,2-dimethyl-4-(triazol-2-ylmethyl)-1,3-oxazolidine-3-carboxylate (CID 142742202) is benzyl 5-(hydroxymethyl)-2,2-dimethyl-4-(triazol-2-ylmethyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl 5-(hydroxymethyl)-2,2-dimethyl-4-(triazol-2-ylmethyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl 5-(hydroxymethyl)-2,2-dimethyl-4-(triazol-2-ylmethyl)-1,3-oxazolidine-3-carboxylate is CC1(C)OC(CO)C(Cn2nccn2)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 5-(hydroxymethyl)-2,2-dimethyl-4-(triazol-2-ylmethyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is URFKQFWJGOQHMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-17(2)21(16(23)24-12-13-6-4-3-5-7-13)14(15(11-22)25-17)10-20-18-8-9-19-20/h3-9,14-15,22H,10-12H2,1-2H3.
What are the key properties of benzyl 5-(hydroxymethyl)-2,2-dimethyl-4-(triazol-2-ylmethyl)-1,3-oxazolidine-3-carboxylate?
benzyl 5-(hydroxymethyl)-2,2-dimethyl-4-(triazol-2-ylmethyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 346.39 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(hydroxymethyl)-2,2-dimethyl-4-(triazol-2-ylmethyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 142742202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).