4'-tert-butylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one

C17H23NO2 — CID 599923

IUPAC4'-tert-butylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
SMILESCC(C)(C)C1CCC2(CC1)NC(=O)c1ccccc1O2
InChIInChI=1S/C17H23NO2/c1-16(2,3)12-8-10-17(11-9-12)18-15(19)13-6-4-5-7-14(13)20-17/h4-7,12H,8-11H2,1-3H3,(H,18,19)
InChIKeySTJVENDQRFTLCO-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.74
Rot. Bonds

About 4'-tert-butylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one

4'-tert-butylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one (PubChem CID 599923) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is 4'-tert-butylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one.

Molecular Properties

Compound Name4'-tert-butylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
PubChem CID599923
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Name4'-tert-butylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one
SMILESCC(C)(C)C1CCC2(CC1)NC(=O)c1ccccc1O2
InChIInChI=1S/C17H23NO2/c1-16(2,3)12-8-10-17(11-9-12)18-15(19)13-6-4-5-7-14(13)20-17/h4-7,12H,8-11H2,1-3H3,(H,18,19)
InChIKeySTJVENDQRFTLCO-UHFFFAOYSA-N
XLogP3.74
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4'-tert-butylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one?
The IUPAC name of 4'-tert-butylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one (CID 599923) is 4'-tert-butylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one.
What is the SMILES notation for 4'-tert-butylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one?
The canonical SMILES for 4'-tert-butylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one is CC(C)(C)C1CCC2(CC1)NC(=O)c1ccccc1O2.
What is the InChIKey of 4'-tert-butylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one?
The InChIKey is STJVENDQRFTLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-16(2,3)12-8-10-17(11-9-12)18-15(19)13-6-4-5-7-14(13)20-17/h4-7,12H,8-11H2,1-3H3,(H,18,19).
What are the key properties of 4'-tert-butylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one?
4'-tert-butylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one has a molecular weight of 273.38 g/mol, XLogP of 3.74, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-tert-butylspiro[3H-1,3-benzoxazine-2,1'-cyclohexane]-4-one is sourced from PubChem (CID 599923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).