(1R,2R,4S,5R)-5,7,7-trimethyl-N-phenyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide

C17H22N2O2 — CID 98501469

IUPAC(1R,2R,4S,5R)-5,7,7-trimethyl-N-phenyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide
SMILESCC1(C)O[C@]2(C)CC[C@@H]1[C@@H]1[C@@H]2N1C(=O)Nc1ccccc1
InChIInChI=1S/C17H22N2O2/c1-16(2)12-9-10-17(3,21-16)14-13(12)19(14)15(20)18-11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3,(H,18,20)/t12-,13-,14+,17-,19?/m1/s1
InChIKeyRRJUJZSXBQWVIU-UIDNMGKASA-N
MW286.37 g/mol
LogP3.25
Rot. Bonds1

About (1R,2R,4S,5R)-5,7,7-trimethyl-N-phenyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide

(1R,2R,4S,5R)-5,7,7-trimethyl-N-phenyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide (PubChem CID 98501469) has the molecular formula C17H22N2O2 and a molecular weight of 286.37 g/mol. Its IUPAC name is (1R,2R,4S,5R)-5,7,7-trimethyl-N-phenyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S,5R)-5,7,7-trimethyl-N-phenyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide
PubChem CID98501469
Molecular FormulaC17H22N2O2
Molecular Weight286.37 g/mol
Exact Mass286.17
IUPAC Name(1R,2R,4S,5R)-5,7,7-trimethyl-N-phenyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide
SMILESCC1(C)O[C@]2(C)CC[C@@H]1[C@@H]1[C@@H]2N1C(=O)Nc1ccccc1
InChIInChI=1S/C17H22N2O2/c1-16(2)12-9-10-17(3,21-16)14-13(12)19(14)15(20)18-11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3,(H,18,20)/t12-,13-,14+,17-,19?/m1/s1
InChIKeyRRJUJZSXBQWVIU-UIDNMGKASA-N
XLogP3.25
TPSA41.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S,5R)-5,7,7-trimethyl-N-phenyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide?
The IUPAC name of (1R,2R,4S,5R)-5,7,7-trimethyl-N-phenyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide (CID 98501469) is (1R,2R,4S,5R)-5,7,7-trimethyl-N-phenyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide.
What is the SMILES notation for (1R,2R,4S,5R)-5,7,7-trimethyl-N-phenyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide?
The canonical SMILES for (1R,2R,4S,5R)-5,7,7-trimethyl-N-phenyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide is CC1(C)O[C@]2(C)CC[C@@H]1[C@@H]1[C@@H]2N1C(=O)Nc1ccccc1.
What is the InChIKey of (1R,2R,4S,5R)-5,7,7-trimethyl-N-phenyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide?
The InChIKey is RRJUJZSXBQWVIU-UIDNMGKASA-N. The full InChI is InChI=1S/C17H22N2O2/c1-16(2)12-9-10-17(3,21-16)14-13(12)19(14)15(20)18-11-7-5-4-6-8-11/h4-8,12-14H,9-10H2,1-3H3,(H,18,20)/t12-,13-,14+,17-,19?/m1/s1.
What are the key properties of (1R,2R,4S,5R)-5,7,7-trimethyl-N-phenyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide?
(1R,2R,4S,5R)-5,7,7-trimethyl-N-phenyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide has a molecular weight of 286.37 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S,5R)-5,7,7-trimethyl-N-phenyl-6-oxa-3-azatricyclo[3.2.2.02,4]nonane-3-carboxamide is sourced from PubChem (CID 98501469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).