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

C12H21NO4 — CID 11042946

IUPACtert-butyl (4S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]([C@@H]2CO2)COC1(C)C
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-10(14)13-8(9-7-15-9)6-16-12(13,4)5/h8-9H,6-7H2,1-5H3/t8-,9-/m0/s1
InChIKeyVAPUSYHEAMKXDQ-IUCAKERBSA-N
MW243.30 g/mol
LogP1.76
Rot. Bonds1

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

tert-butyl (4S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-1,3-oxazolidine-3-carboxylate (PubChem CID 11042946) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is tert-butyl (4S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-1,3-oxazolidine-3-carboxylate
PubChem CID11042946
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametert-butyl (4S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]([C@@H]2CO2)COC1(C)C
InChIInChI=1S/C12H21NO4/c1-11(2,3)17-10(14)13-8(9-7-15-9)6-16-12(13,4)5/h8-9H,6-7H2,1-5H3/t8-,9-/m0/s1
InChIKeyVAPUSYHEAMKXDQ-IUCAKERBSA-N
XLogP1.76
TPSA51.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (4R)-4-[(5R)-3-bromo-4,5-dihydro-1,2-oxazol-5-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 24828330
tert-butyl 4-[(2S)-2,5-dihydrofuran-2-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 135036905
tert-butyl 4-(2-formylcyclopropyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 139652465
tert-butyl 4-[(2S)-2-hydroxypropyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 118469598
tert-butyl (4S)-2,2-dimethyl-4-oxaldehydoyl-1,3-oxazolidine-3-carboxylate
CID 10682569
tert-butyl (4R)-2,2-dimethyl-4-[(1S,2S)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)cyclopropyl]-1,3-oxazolidine-3-carboxylate
CID 10926675
tert-butyl (4S)-2,2-dimethyl-4-prop-2-enoyl-1,3-oxazolidine-3-carboxylate
CID 70678214
tert-butyl (4R)-4-[(Z)-hydroxyiminomethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 100921699
tert-butyl (4S)-4-[(Z)-2-fluoroethenyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 15319101
tert-butyl (4S)-2,2-dimethyl-4-(methylsulfanylmethyl)-1,3-oxazolidine-3-carboxylate
CID 58893797
tert-butyl (4S)-4-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 11484227
tert-butyl (4S)-4-[(2S)-2-hydroxybutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 59173161

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-1,3-oxazolidine-3-carboxylate (CID 11042946) is tert-butyl (4S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H]([C@@H]2CO2)COC1(C)C.
What is the InChIKey of tert-butyl (4S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is VAPUSYHEAMKXDQ-IUCAKERBSA-N. The full InChI is InChI=1S/C12H21NO4/c1-11(2,3)17-10(14)13-8(9-7-15-9)6-16-12(13,4)5/h8-9H,6-7H2,1-5H3/t8-,9-/m0/s1.
What are the key properties of tert-butyl (4S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 243.30 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-2,2-dimethyl-4-[(2R)-oxiran-2-yl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11042946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).