(3S,4aR,8R)-3-(bromomethyl)-8-tert-butyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one

C13H20BrNO2 — CID 16658009

IUPAC(3S,4aR,8R)-3-(bromomethyl)-8-tert-butyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one
SMILESCC(C)(C)[C@H]1C=CC[C@@H]2C[C@@H](CBr)OC(=O)N21
InChIInChI=1S/C13H20BrNO2/c1-13(2,3)11-6-4-5-9-7-10(8-14)17-12(16)15(9)11/h4,6,9-11H,5,7-8H2,1-3H3/t9-,10+,11-/m1/s1
InChIKeyRYNXUBBDRVNQGU-OUAUKWLOSA-N
MW302.21 g/mol
LogP3.34
Rot. Bonds1

About (3S,4aR,8R)-3-(bromomethyl)-8-tert-butyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one

(3S,4aR,8R)-3-(bromomethyl)-8-tert-butyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one (PubChem CID 16658009) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is (3S,4aR,8R)-3-(bromomethyl)-8-tert-butyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one.

Molecular Properties

Compound Name(3S,4aR,8R)-3-(bromomethyl)-8-tert-butyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one
PubChem CID16658009
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name(3S,4aR,8R)-3-(bromomethyl)-8-tert-butyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one
SMILESCC(C)(C)[C@H]1C=CC[C@@H]2C[C@@H](CBr)OC(=O)N21
InChIInChI=1S/C13H20BrNO2/c1-13(2,3)11-6-4-5-9-7-10(8-14)17-12(16)15(9)11/h4,6,9-11H,5,7-8H2,1-3H3/t9-,10+,11-/m1/s1
InChIKeyRYNXUBBDRVNQGU-OUAUKWLOSA-N
XLogP3.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3S,4aR,8R)-3-(bromomethyl)-8-tert-butyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one with MolForge

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Related Compounds

(4aR,8S)-3-(bromomethyl)-8-methyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one
CID 16658054
(3R,4aR,8R)-3-(bromomethyl)-8-tert-butyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one
CID 16658084
(3S,4aR,8S)-3-(bromomethyl)-8-methyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one
CID 102077157
(3R,4aR,8S)-3-(bromomethyl)-8-methyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one
CID 102077158

Frequently Asked Questions

What is the IUPAC name of (3S,4aR,8R)-3-(bromomethyl)-8-tert-butyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one?
The IUPAC name of (3S,4aR,8R)-3-(bromomethyl)-8-tert-butyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one (CID 16658009) is (3S,4aR,8R)-3-(bromomethyl)-8-tert-butyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one.
What is the SMILES notation for (3S,4aR,8R)-3-(bromomethyl)-8-tert-butyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one?
The canonical SMILES for (3S,4aR,8R)-3-(bromomethyl)-8-tert-butyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one is CC(C)(C)[C@H]1C=CC[C@@H]2C[C@@H](CBr)OC(=O)N21.
What is the InChIKey of (3S,4aR,8R)-3-(bromomethyl)-8-tert-butyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one?
The InChIKey is RYNXUBBDRVNQGU-OUAUKWLOSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-13(2,3)11-6-4-5-9-7-10(8-14)17-12(16)15(9)11/h4,6,9-11H,5,7-8H2,1-3H3/t9-,10+,11-/m1/s1.
What are the key properties of (3S,4aR,8R)-3-(bromomethyl)-8-tert-butyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one?
(3S,4aR,8R)-3-(bromomethyl)-8-tert-butyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one has a molecular weight of 302.21 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4aR,8R)-3-(bromomethyl)-8-tert-butyl-4,4a,5,8-tetrahydro-3H-pyrido[1,2-c][1,3]oxazin-1-one is sourced from PubChem (CID 16658009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).