N-(1-adamantyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide

C20H29NO2 — CID 4728637

IUPACN-(1-adamantyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)C(=O)C2(C(=O)NC34CC5CC(CC(C5)C3)C4)CCC1C2
InChIInChI=1S/C20H29NO2/c1-18(2)15-3-4-20(11-15,16(18)22)17(23)21-19-8-12-5-13(9-19)7-14(6-12)10-19/h12-15H,3-11H2,1-2H3,(H,21,23)
InChIKeyZSHVAPPFORAMSY-UHFFFAOYSA-N
MW315.46 g/mol
LogP3.47
Rot. Bonds2

About N-(1-adamantyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide

N-(1-adamantyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 4728637) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is N-(1-adamantyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound NameN-(1-adamantyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
PubChem CID4728637
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC NameN-(1-adamantyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)C(=O)C2(C(=O)NC34CC5CC(CC(C5)C3)C4)CCC1C2
InChIInChI=1S/C20H29NO2/c1-18(2)15-3-4-20(11-15,16(18)22)17(23)21-19-8-12-5-13(9-19)7-14(6-12)10-19/h12-15H,3-11H2,1-2H3,(H,21,23)
InChIKeyZSHVAPPFORAMSY-UHFFFAOYSA-N
XLogP3.47
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.47
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 N-(1-adamantyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of N-(1-adamantyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide (CID 4728637) is N-(1-adamantyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for N-(1-adamantyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for N-(1-adamantyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is CC1(C)C(=O)C2(C(=O)NC34CC5CC(CC(C5)C3)C4)CCC1C2.
What is the InChIKey of N-(1-adamantyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is ZSHVAPPFORAMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2/c1-18(2)15-3-4-20(11-15,16(18)22)17(23)21-19-8-12-5-13(9-19)7-14(6-12)10-19/h12-15H,3-11H2,1-2H3,(H,21,23).
What are the key properties of N-(1-adamantyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide?
N-(1-adamantyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 315.46 g/mol, XLogP of 3.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-adamantyl)-3,3-dimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 4728637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).