tert-butyl 4-[[(1E)-cycloocten-1-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C19H33NO4 — CID 87956692

IUPACtert-butyl 4-[[(1E)-cycloocten-1-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C(O)/C2=C/CCCCCC2)COC1(C)C
InChIInChI=1S/C19H33NO4/c1-18(2,3)24-17(22)20-15(13-23-19(20,4)5)16(21)14-11-9-7-6-8-10-12-14/h11,15-16,21H,6-10,12-13H2,1-5H3/b14-11+
InChIKeyXBHJXOZQRWVSIS-SDNWHVSQSA-N
MW339.48 g/mol
LogP4.00
Rot. Bonds2

About tert-butyl 4-[[(1E)-cycloocten-1-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl 4-[[(1E)-cycloocten-1-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 87956692) has the molecular formula C19H33NO4 and a molecular weight of 339.48 g/mol. Its IUPAC name is tert-butyl 4-[[(1E)-cycloocten-1-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[(1E)-cycloocten-1-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID87956692
Molecular FormulaC19H33NO4
Molecular Weight339.48 g/mol
Exact Mass339.24
IUPAC Nametert-butyl 4-[[(1E)-cycloocten-1-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C(O)/C2=C/CCCCCC2)COC1(C)C
InChIInChI=1S/C19H33NO4/c1-18(2,3)24-17(22)20-15(13-23-19(20,4)5)16(21)14-11-9-7-6-8-10-12-14/h11,15-16,21H,6-10,12-13H2,1-5H3/b14-11+
InChIKeyXBHJXOZQRWVSIS-SDNWHVSQSA-N
XLogP4.00
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.48
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-[[(1E)-cycloocten-1-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-[[(1E)-cycloocten-1-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 87956692) is tert-butyl 4-[[(1E)-cycloocten-1-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-[[(1E)-cycloocten-1-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-[[(1E)-cycloocten-1-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(C(O)/C2=C/CCCCCC2)COC1(C)C.
What is the InChIKey of tert-butyl 4-[[(1E)-cycloocten-1-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is XBHJXOZQRWVSIS-SDNWHVSQSA-N. The full InChI is InChI=1S/C19H33NO4/c1-18(2,3)24-17(22)20-15(13-23-19(20,4)5)16(21)14-11-9-7-6-8-10-12-14/h11,15-16,21H,6-10,12-13H2,1-5H3/b14-11+.
What are the key properties of tert-butyl 4-[[(1E)-cycloocten-1-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-[[(1E)-cycloocten-1-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 339.48 g/mol, XLogP of 4.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[(1E)-cycloocten-1-yl]-hydroxymethyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 87956692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).