(4,4-dimethylcyclohexyl) 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

C17H23NO3 — CID 114341443

IUPAC(4,4-dimethylcyclohexyl) 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
SMILESCC1(C)CCC(OC(=O)C2CNc3ccccc3O2)CC1
InChIInChI=1S/C17H23NO3/c1-17(2)9-7-12(8-10-17)20-16(19)15-11-18-13-5-3-4-6-14(13)21-15/h3-6,12,15,18H,7-11H2,1-2H3
InChIKeyKPXVLDHCRQVMLH-UHFFFAOYSA-N
MW289.37 g/mol
LogP3.37
Rot. Bonds2

About (4,4-dimethylcyclohexyl) 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate

(4,4-dimethylcyclohexyl) 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate (PubChem CID 114341443) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is (4,4-dimethylcyclohexyl) 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Name(4,4-dimethylcyclohexyl) 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
PubChem CID114341443
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name(4,4-dimethylcyclohexyl) 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
SMILESCC1(C)CCC(OC(=O)C2CNc3ccccc3O2)CC1
InChIInChI=1S/C17H23NO3/c1-17(2)9-7-12(8-10-17)20-16(19)15-11-18-13-5-3-4-6-14(13)21-15/h3-6,12,15,18H,7-11H2,1-2H3
InChIKeyKPXVLDHCRQVMLH-UHFFFAOYSA-N
XLogP3.37
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4,4-dimethylcyclohexyl) 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate?
The IUPAC name of (4,4-dimethylcyclohexyl) 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate (CID 114341443) is (4,4-dimethylcyclohexyl) 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for (4,4-dimethylcyclohexyl) 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for (4,4-dimethylcyclohexyl) 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate is CC1(C)CCC(OC(=O)C2CNc3ccccc3O2)CC1.
What is the InChIKey of (4,4-dimethylcyclohexyl) 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate?
The InChIKey is KPXVLDHCRQVMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(2)9-7-12(8-10-17)20-16(19)15-11-18-13-5-3-4-6-14(13)21-15/h3-6,12,15,18H,7-11H2,1-2H3.
What are the key properties of (4,4-dimethylcyclohexyl) 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate?
(4,4-dimethylcyclohexyl) 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate has a molecular weight of 289.37 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4,4-dimethylcyclohexyl) 3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 114341443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).