[2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate

C18H27NO2 — CID 59217520

IUPAC[2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate
SMILES[C-]#[N+]CC1(OC(=O)C(C)(C)CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H27NO2/c1-5-17(2,3)16(20)21-18(11-19-4)14-7-12-6-13(9-14)10-15(18)8-12/h12-15H,5-11H2,1-3H3
InChIKeyJCPPSVOURFUKRZ-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.08
Rot. Bonds4

About [2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate

[2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate (PubChem CID 59217520) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is [2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate
PubChem CID59217520
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Name[2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate
SMILES[C-]#[N+]CC1(OC(=O)C(C)(C)CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C18H27NO2/c1-5-17(2,3)16(20)21-18(11-19-4)14-7-12-6-13(9-14)10-15(18)8-12/h12-15H,5-11H2,1-3H3
InChIKeyJCPPSVOURFUKRZ-UHFFFAOYSA-N
XLogP4.08
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate (CID 59217520) is [2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate is [C-]#[N+]CC1(OC(=O)C(C)(C)CC)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate?
The InChIKey is JCPPSVOURFUKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-5-17(2,3)16(20)21-18(11-19-4)14-7-12-6-13(9-14)10-15(18)8-12/h12-15H,5-11H2,1-3H3.
What are the key properties of [2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate?
[2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate has a molecular weight of 289.42 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 59217520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).