(1R,3S,6S,7R)-6,7-dimethyl-N-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide

C17H20N2O4 — CID 23309388

IUPAC(1R,3S,6S,7R)-6,7-dimethyl-N-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide
SMILESC[C@]12CC[C@@H]3C[C@]1(C(=O)Nc1ccc([N+](=O)[O-])cc1)OC[C@@]32C
InChIInChI=1S/C17H20N2O4/c1-15-10-23-17(9-11(15)7-8-16(15,17)2)14(20)18-12-3-5-13(6-4-12)19(21)22/h3-6,11H,7-10H2,1-2H3,(H,18,20)/t11-,15+,16-,17-/m1/s1
InChIKeyKSTMBVIMPFZXMJ-GLZXHMCRSA-N
MW316.36 g/mol
LogP3.13
Rot. Bonds3

About (1R,3S,6S,7R)-6,7-dimethyl-N-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide

(1R,3S,6S,7R)-6,7-dimethyl-N-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide (PubChem CID 23309388) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (1R,3S,6S,7R)-6,7-dimethyl-N-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,6S,7R)-6,7-dimethyl-N-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide
PubChem CID23309388
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(1R,3S,6S,7R)-6,7-dimethyl-N-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide
SMILESC[C@]12CC[C@@H]3C[C@]1(C(=O)Nc1ccc([N+](=O)[O-])cc1)OC[C@@]32C
InChIInChI=1S/C17H20N2O4/c1-15-10-23-17(9-11(15)7-8-16(15,17)2)14(20)18-12-3-5-13(6-4-12)19(21)22/h3-6,11H,7-10H2,1-2H3,(H,18,20)/t11-,15+,16-,17-/m1/s1
InChIKeyKSTMBVIMPFZXMJ-GLZXHMCRSA-N
XLogP3.13
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,6S,7R)-6,7-dimethyl-N-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide?
The IUPAC name of (1R,3S,6S,7R)-6,7-dimethyl-N-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide (CID 23309388) is (1R,3S,6S,7R)-6,7-dimethyl-N-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide.
What is the SMILES notation for (1R,3S,6S,7R)-6,7-dimethyl-N-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide?
The canonical SMILES for (1R,3S,6S,7R)-6,7-dimethyl-N-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide is C[C@]12CC[C@@H]3C[C@]1(C(=O)Nc1ccc([N+](=O)[O-])cc1)OC[C@@]32C.
What is the InChIKey of (1R,3S,6S,7R)-6,7-dimethyl-N-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide?
The InChIKey is KSTMBVIMPFZXMJ-GLZXHMCRSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-15-10-23-17(9-11(15)7-8-16(15,17)2)14(20)18-12-3-5-13(6-4-12)19(21)22/h3-6,11H,7-10H2,1-2H3,(H,18,20)/t11-,15+,16-,17-/m1/s1.
What are the key properties of (1R,3S,6S,7R)-6,7-dimethyl-N-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide?
(1R,3S,6S,7R)-6,7-dimethyl-N-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide has a molecular weight of 316.36 g/mol, XLogP of 3.13, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6S,7R)-6,7-dimethyl-N-(4-nitrophenyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide is sourced from PubChem (CID 23309388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).