(1S,4R)-N-(2-chlorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide

C16H18ClNO2 — CID 50897880

IUPAC(1S,4R)-N-(2-chlorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)C(=O)[C@]2(C(=O)Nc3ccccc3Cl)CC[C@@H]1C2
InChIInChI=1S/C16H18ClNO2/c1-15(2)10-7-8-16(9-10,13(15)19)14(20)18-12-6-4-3-5-11(12)17/h3-6,10H,7-9H2,1-2H3,(H,18,20)/t10-,16+/m1/s1
InChIKeyABSFGQHJOLDQGL-HWPZZCPQSA-N
MW291.78 g/mol
LogP3.67
Rot. Bonds2

About (1S,4R)-N-(2-chlorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide

(1S,4R)-N-(2-chlorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 50897880) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is (1S,4R)-N-(2-chlorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,4R)-N-(2-chlorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID50897880
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC Name(1S,4R)-N-(2-chlorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)C(=O)[C@]2(C(=O)Nc3ccccc3Cl)CC[C@@H]1C2
InChIInChI=1S/C16H18ClNO2/c1-15(2)10-7-8-16(9-10,13(15)19)14(20)18-12-6-4-3-5-11(12)17/h3-6,10H,7-9H2,1-2H3,(H,18,20)/t10-,16+/m1/s1
InChIKeyABSFGQHJOLDQGL-HWPZZCPQSA-N
XLogP3.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-N-(2-chlorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,4R)-N-(2-chlorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 50897880) is (1S,4R)-N-(2-chlorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,4R)-N-(2-chlorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,4R)-N-(2-chlorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is CC1(C)C(=O)[C@]2(C(=O)Nc3ccccc3Cl)CC[C@@H]1C2.
What is the InChIKey of (1S,4R)-N-(2-chlorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is ABSFGQHJOLDQGL-HWPZZCPQSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-15(2)10-7-8-16(9-10,13(15)19)14(20)18-12-6-4-3-5-11(12)17/h3-6,10H,7-9H2,1-2H3,(H,18,20)/t10-,16+/m1/s1.
What are the key properties of (1S,4R)-N-(2-chlorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
(1S,4R)-N-(2-chlorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 291.78 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-N-(2-chlorophenyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 50897880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).