tert-butyl (3S)-3-(2-methylprop-1-enyl)-1,2-oxazolidine-2-carboxylate

C12H21NO3 — CID 102167726

IUPACtert-butyl (3S)-3-(2-methylprop-1-enyl)-1,2-oxazolidine-2-carboxylate
SMILESCC(C)=C[C@@H]1CCON1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-9(2)8-10-6-7-15-13(10)11(14)16-12(3,4)5/h8,10H,6-7H2,1-5H3/t10-/m0/s1
InChIKeyOCACQQPFBQXBSY-JTQLQIEISA-N
MW227.30 g/mol
LogP2.89
Rot. Bonds1

About tert-butyl (3S)-3-(2-methylprop-1-enyl)-1,2-oxazolidine-2-carboxylate

tert-butyl (3S)-3-(2-methylprop-1-enyl)-1,2-oxazolidine-2-carboxylate (PubChem CID 102167726) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-methylprop-1-enyl)-1,2-oxazolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-methylprop-1-enyl)-1,2-oxazolidine-2-carboxylate
PubChem CID102167726
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl (3S)-3-(2-methylprop-1-enyl)-1,2-oxazolidine-2-carboxylate
SMILESCC(C)=C[C@@H]1CCON1C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-9(2)8-10-6-7-15-13(10)11(14)16-12(3,4)5/h8,10H,6-7H2,1-5H3/t10-/m0/s1
InChIKeyOCACQQPFBQXBSY-JTQLQIEISA-N
XLogP2.89
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2-methylprop-1-enyl)-1,2-oxazolidine-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-(2-methylprop-1-enyl)-1,2-oxazolidine-2-carboxylate (CID 102167726) is tert-butyl (3S)-3-(2-methylprop-1-enyl)-1,2-oxazolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-(2-methylprop-1-enyl)-1,2-oxazolidine-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-(2-methylprop-1-enyl)-1,2-oxazolidine-2-carboxylate is CC(C)=C[C@@H]1CCON1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-(2-methylprop-1-enyl)-1,2-oxazolidine-2-carboxylate?
The InChIKey is OCACQQPFBQXBSY-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21NO3/c1-9(2)8-10-6-7-15-13(10)11(14)16-12(3,4)5/h8,10H,6-7H2,1-5H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-(2-methylprop-1-enyl)-1,2-oxazolidine-2-carboxylate?
tert-butyl (3S)-3-(2-methylprop-1-enyl)-1,2-oxazolidine-2-carboxylate has a molecular weight of 227.30 g/mol, XLogP of 2.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-methylprop-1-enyl)-1,2-oxazolidine-2-carboxylate is sourced from PubChem (CID 102167726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).