[(5S)-3-tert-butyl-5-nitro-1,3-oxazinan-5-yl]methanol

C9H18N2O4 — CID 704041

IUPAC[(5S)-3-tert-butyl-5-nitro-1,3-oxazinan-5-yl]methanol
SMILESCC(C)(C)N1COC[C@](CO)([N+](=O)[O-])C1
InChIInChI=1S/C9H18N2O4/c1-8(2,3)10-4-9(5-12,11(13)14)6-15-7-10/h12H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyXVHGCUHMCSFWJS-VIFPVBQESA-N
MW218.25 g/mol
LogP0.08
Rot. Bonds2

About [(5S)-3-tert-butyl-5-nitro-1,3-oxazinan-5-yl]methanol

[(5S)-3-tert-butyl-5-nitro-1,3-oxazinan-5-yl]methanol (PubChem CID 704041) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is [(5S)-3-tert-butyl-5-nitro-1,3-oxazinan-5-yl]methanol.

Molecular Properties

Compound Name[(5S)-3-tert-butyl-5-nitro-1,3-oxazinan-5-yl]methanol
PubChem CID704041
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Name[(5S)-3-tert-butyl-5-nitro-1,3-oxazinan-5-yl]methanol
SMILESCC(C)(C)N1COC[C@](CO)([N+](=O)[O-])C1
InChIInChI=1S/C9H18N2O4/c1-8(2,3)10-4-9(5-12,11(13)14)6-15-7-10/h12H,4-7H2,1-3H3/t9-/m0/s1
InChIKeyXVHGCUHMCSFWJS-VIFPVBQESA-N
XLogP0.08
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(5S)-3-tert-butyl-5-nitro-1,3-oxazinan-5-yl]methanol?
The IUPAC name of [(5S)-3-tert-butyl-5-nitro-1,3-oxazinan-5-yl]methanol (CID 704041) is [(5S)-3-tert-butyl-5-nitro-1,3-oxazinan-5-yl]methanol.
What is the SMILES notation for [(5S)-3-tert-butyl-5-nitro-1,3-oxazinan-5-yl]methanol?
The canonical SMILES for [(5S)-3-tert-butyl-5-nitro-1,3-oxazinan-5-yl]methanol is CC(C)(C)N1COC[C@](CO)([N+](=O)[O-])C1.
What is the InChIKey of [(5S)-3-tert-butyl-5-nitro-1,3-oxazinan-5-yl]methanol?
The InChIKey is XVHGCUHMCSFWJS-VIFPVBQESA-N. The full InChI is InChI=1S/C9H18N2O4/c1-8(2,3)10-4-9(5-12,11(13)14)6-15-7-10/h12H,4-7H2,1-3H3/t9-/m0/s1.
What are the key properties of [(5S)-3-tert-butyl-5-nitro-1,3-oxazinan-5-yl]methanol?
[(5S)-3-tert-butyl-5-nitro-1,3-oxazinan-5-yl]methanol has a molecular weight of 218.25 g/mol, XLogP of 0.08, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S)-3-tert-butyl-5-nitro-1,3-oxazinan-5-yl]methanol is sourced from PubChem (CID 704041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).