tert-butyl (4R)-4-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C14H25NO5 — CID 139038113

IUPACtert-butyl (4R)-4-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]([C@@H]2O[C@@]2(C)CO)COC1(C)C
InChIInChI=1S/C14H25NO5/c1-12(2,3)20-11(17)15-9(7-18-13(15,4)5)10-14(6,8-16)19-10/h9-10,16H,7-8H2,1-6H3/t9-,10+,14+/m1/s1
InChIKeyLBGPDNWBOJHBDZ-BFVZDQMLSA-N
MW287.36 g/mol
LogP1.51
Rot. Bonds2

About tert-butyl (4R)-4-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4R)-4-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 139038113) has the molecular formula C14H25NO5 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID139038113
Molecular FormulaC14H25NO5
Molecular Weight287.36 g/mol
Exact Mass287.17
IUPAC Nametert-butyl (4R)-4-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]([C@@H]2O[C@@]2(C)CO)COC1(C)C
InChIInChI=1S/C14H25NO5/c1-12(2,3)20-11(17)15-9(7-18-13(15,4)5)10-14(6,8-16)19-10/h9-10,16H,7-8H2,1-6H3/t9-,10+,14+/m1/s1
InChIKeyLBGPDNWBOJHBDZ-BFVZDQMLSA-N
XLogP1.51
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

tert-butyl (4S)-4-[(2R)-3-hydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 10754739
tert-butyl (4R,5S)-5-(1,2-dihydroxyethyl)-2,2,4-trimethyl-1,3-oxazolidine-3-carboxylate
CID 11471354
tert-butyl (4S)-4-[(1S,2S)-3-hydroxy-1,2-bis(methoxymethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 25209602
tert-butyl (4R)-4-[(1R,2S)-1,3-dihydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 102253844
tert-butyl (4S)-4-[(1R,2R)-1,3-dihydroxy-2-methylpropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134833542
tert-butyl (4S)-4-[(1S,2S)-2,3-dihydroxy-1-propan-2-yloxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134833843
tert-butyl (4S)-4-[(2S)-2,3-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 146169718
tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 58220195
tert-butyl (4S,5R)-5-(hydroxymethyl)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 59065768
tert-butyl N-[1-(2,2-dimethyl-1,3-dioxolan-4-yl)-3-hydroxy-1-methoxypropan-2-yl]-N-methylcarbamate
CID 66622301
tert-butyl (4S)-4-ethyl-5-(hydroxymethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 68086581
tert-butyl (4S)-4-[(1S,2R)-1,2-dihydroxypropyl]-2-methyl-1,3-oxazolidine-3-carboxylate
CID 70971315

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 139038113) is tert-butyl (4R)-4-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H]([C@@H]2O[C@@]2(C)CO)COC1(C)C.
What is the InChIKey of tert-butyl (4R)-4-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is LBGPDNWBOJHBDZ-BFVZDQMLSA-N. The full InChI is InChI=1S/C14H25NO5/c1-12(2,3)20-11(17)15-9(7-18-13(15,4)5)10-14(6,8-16)19-10/h9-10,16H,7-8H2,1-6H3/t9-,10+,14+/m1/s1.
What are the key properties of tert-butyl (4R)-4-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 1.51, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(2S,3S)-3-(hydroxymethyl)-3-methyloxiran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 139038113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).