cyclohexyl 2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate

C17H21NO4 — CID 30092379

IUPACcyclohexyl 2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESC[C@H]1Oc2ccccc2N(CC(=O)OC2CCCCC2)C1=O
InChIInChI=1S/C17H21NO4/c1-12-17(20)18(14-9-5-6-10-15(14)21-12)11-16(19)22-13-7-3-2-4-8-13/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3/t12-/m1/s1
InChIKeyCGPVPEFFZZHGDS-GFCCVEGCSA-N
MW303.36 g/mol
LogP2.68
Rot. Bonds3

About cyclohexyl 2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate

cyclohexyl 2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate (PubChem CID 30092379) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is cyclohexyl 2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
PubChem CID30092379
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Namecyclohexyl 2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate
SMILESC[C@H]1Oc2ccccc2N(CC(=O)OC2CCCCC2)C1=O
InChIInChI=1S/C17H21NO4/c1-12-17(20)18(14-9-5-6-10-15(14)21-12)11-16(19)22-13-7-3-2-4-8-13/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3/t12-/m1/s1
InChIKeyCGPVPEFFZZHGDS-GFCCVEGCSA-N
XLogP2.68
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The IUPAC name of cyclohexyl 2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate (CID 30092379) is cyclohexyl 2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate.
What is the SMILES notation for cyclohexyl 2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The canonical SMILES for cyclohexyl 2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate is C[C@H]1Oc2ccccc2N(CC(=O)OC2CCCCC2)C1=O.
What is the InChIKey of cyclohexyl 2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
The InChIKey is CGPVPEFFZZHGDS-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H21NO4/c1-12-17(20)18(14-9-5-6-10-15(14)21-12)11-16(19)22-13-7-3-2-4-8-13/h5-6,9-10,12-13H,2-4,7-8,11H2,1H3/t12-/m1/s1.
What are the key properties of cyclohexyl 2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate?
cyclohexyl 2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate has a molecular weight of 303.36 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[(2R)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetate is sourced from PubChem (CID 30092379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).