[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate

C19H22N2O6 — CID 98291829

IUPAC[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESC[C@H]1[C@@H](OC(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)C[C@H]2C[C@H]1C2(C)C
InChIInChI=1S/C19H22N2O6/c1-10-13-6-11(19(13,2)3)7-15(10)26-17(22)9-20-14-5-4-12(21(24)25)8-16(14)27-18(20)23/h4-5,8,10-11,13,15H,6-7,9H2,1-3H3/t10-,11-,13-,15+/m1/s1
InChIKeyJBWKWXXDDRGBNN-CVMIBZJCSA-N
MW374.39 g/mol
LogP3.12
Rot. Bonds4

About [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate

[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate (PubChem CID 98291829) has the molecular formula C19H22N2O6 and a molecular weight of 374.39 g/mol. Its IUPAC name is [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
PubChem CID98291829
Molecular FormulaC19H22N2O6
Molecular Weight374.39 g/mol
Exact Mass374.15
IUPAC Name[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate
SMILESC[C@H]1[C@@H](OC(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)C[C@H]2C[C@H]1C2(C)C
InChIInChI=1S/C19H22N2O6/c1-10-13-6-11(19(13,2)3)7-15(10)26-17(22)9-20-14-5-4-12(21(24)25)8-16(14)27-18(20)23/h4-5,8,10-11,13,15H,6-7,9H2,1-3H3/t10-,11-,13-,15+/m1/s1
InChIKeyJBWKWXXDDRGBNN-CVMIBZJCSA-N
XLogP3.12
TPSA104.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate?
The IUPAC name of [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate (CID 98291829) is [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate.
What is the SMILES notation for [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate?
The canonical SMILES for [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate is C[C@H]1[C@@H](OC(=O)Cn2c(=O)oc3cc([N+](=O)[O-])ccc32)C[C@H]2C[C@H]1C2(C)C.
What is the InChIKey of [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate?
The InChIKey is JBWKWXXDDRGBNN-CVMIBZJCSA-N. The full InChI is InChI=1S/C19H22N2O6/c1-10-13-6-11(19(13,2)3)7-15(10)26-17(22)9-20-14-5-4-12(21(24)25)8-16(14)27-18(20)23/h4-5,8,10-11,13,15H,6-7,9H2,1-3H3/t10-,11-,13-,15+/m1/s1.
What are the key properties of [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate?
[(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate has a molecular weight of 374.39 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl] 2-(6-nitro-2-oxo-1,3-benzoxazol-3-yl)acetate is sourced from PubChem (CID 98291829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).