tert-butyl 2,2-dimethyl-4-[(1S,5S,6S)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3-oxazolidine-3-carboxylate

C15H23NO5 — CID 67766684

IUPACtert-butyl 2,2-dimethyl-4-[(1S,5S,6S)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C([C@H]2[C@@H]3COC(=O)[C@H]32)COC1(C)C
InChIInChI=1S/C15H23NO5/c1-14(2,3)21-13(18)16-9(7-20-15(16,4)5)10-8-6-19-12(17)11(8)10/h8-11H,6-7H2,1-5H3/t8-,9?,10+,11+/m0/s1
InChIKeyDOUIZBPWHMEJGR-PIOBBSKYSA-N
MW297.35 g/mol
LogP1.78
Rot. Bonds1

About tert-butyl 2,2-dimethyl-4-[(1S,5S,6S)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3-oxazolidine-3-carboxylate

tert-butyl 2,2-dimethyl-4-[(1S,5S,6S)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3-oxazolidine-3-carboxylate (PubChem CID 67766684) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is tert-butyl 2,2-dimethyl-4-[(1S,5S,6S)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,2-dimethyl-4-[(1S,5S,6S)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3-oxazolidine-3-carboxylate
PubChem CID67766684
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Nametert-butyl 2,2-dimethyl-4-[(1S,5S,6S)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C([C@H]2[C@@H]3COC(=O)[C@H]32)COC1(C)C
InChIInChI=1S/C15H23NO5/c1-14(2,3)21-13(18)16-9(7-20-15(16,4)5)10-8-6-19-12(17)11(8)10/h8-11H,6-7H2,1-5H3/t8-,9?,10+,11+/m0/s1
InChIKeyDOUIZBPWHMEJGR-PIOBBSKYSA-N
XLogP1.78
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,2-dimethyl-4-[(1S,5S,6S)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 2,2-dimethyl-4-[(1S,5S,6S)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3-oxazolidine-3-carboxylate (CID 67766684) is tert-butyl 2,2-dimethyl-4-[(1S,5S,6S)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 2,2-dimethyl-4-[(1S,5S,6S)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 2,2-dimethyl-4-[(1S,5S,6S)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C([C@H]2[C@@H]3COC(=O)[C@H]32)COC1(C)C.
What is the InChIKey of tert-butyl 2,2-dimethyl-4-[(1S,5S,6S)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is DOUIZBPWHMEJGR-PIOBBSKYSA-N. The full InChI is InChI=1S/C15H23NO5/c1-14(2,3)21-13(18)16-9(7-20-15(16,4)5)10-8-6-19-12(17)11(8)10/h8-11H,6-7H2,1-5H3/t8-,9?,10+,11+/m0/s1.
What are the key properties of tert-butyl 2,2-dimethyl-4-[(1S,5S,6S)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3-oxazolidine-3-carboxylate?
tert-butyl 2,2-dimethyl-4-[(1S,5S,6S)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 297.35 g/mol, XLogP of 1.78, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,2-dimethyl-4-[(1S,5S,6S)-2-oxo-3-oxabicyclo[3.1.0]hexan-6-yl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 67766684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).