[2-(1-isocyanoethyl)-2-adamantyl] 2,2-dimethylbutanoate

C19H29NO2 — CID 58051908

IUPAC[2-(1-isocyanoethyl)-2-adamantyl] 2,2-dimethylbutanoate
SMILES[C-]#[N+]C(C)C1(OC(=O)C(C)(C)CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H29NO2/c1-6-18(3,4)17(21)22-19(12(2)20-5)15-8-13-7-14(10-15)11-16(19)9-13/h12-16H,6-11H2,1-4H3
InChIKeyKVYCFINVALDYMD-UHFFFAOYSA-N
MW303.45 g/mol
LogP4.47
Rot. Bonds4

About [2-(1-isocyanoethyl)-2-adamantyl] 2,2-dimethylbutanoate

[2-(1-isocyanoethyl)-2-adamantyl] 2,2-dimethylbutanoate (PubChem CID 58051908) has the molecular formula C19H29NO2 and a molecular weight of 303.45 g/mol. Its IUPAC name is [2-(1-isocyanoethyl)-2-adamantyl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[2-(1-isocyanoethyl)-2-adamantyl] 2,2-dimethylbutanoate
PubChem CID58051908
Molecular FormulaC19H29NO2
Molecular Weight303.45 g/mol
Exact Mass303.22
IUPAC Name[2-(1-isocyanoethyl)-2-adamantyl] 2,2-dimethylbutanoate
SMILES[C-]#[N+]C(C)C1(OC(=O)C(C)(C)CC)C2CC3CC(C2)CC1C3
InChIInChI=1S/C19H29NO2/c1-6-18(3,4)17(21)22-19(12(2)20-5)15-8-13-7-14(10-15)11-16(19)9-13/h12-16H,6-11H2,1-4H3
InChIKeyKVYCFINVALDYMD-UHFFFAOYSA-N
XLogP4.47
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 54.47
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-(1-isocyanoethyl)-2-adamantyl] 2,2-dimethylbutanoate?
The IUPAC name of [2-(1-isocyanoethyl)-2-adamantyl] 2,2-dimethylbutanoate (CID 58051908) is [2-(1-isocyanoethyl)-2-adamantyl] 2,2-dimethylbutanoate.
What is the SMILES notation for [2-(1-isocyanoethyl)-2-adamantyl] 2,2-dimethylbutanoate?
The canonical SMILES for [2-(1-isocyanoethyl)-2-adamantyl] 2,2-dimethylbutanoate is [C-]#[N+]C(C)C1(OC(=O)C(C)(C)CC)C2CC3CC(C2)CC1C3.
What is the InChIKey of [2-(1-isocyanoethyl)-2-adamantyl] 2,2-dimethylbutanoate?
The InChIKey is KVYCFINVALDYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29NO2/c1-6-18(3,4)17(21)22-19(12(2)20-5)15-8-13-7-14(10-15)11-16(19)9-13/h12-16H,6-11H2,1-4H3.
What are the key properties of [2-(1-isocyanoethyl)-2-adamantyl] 2,2-dimethylbutanoate?
[2-(1-isocyanoethyl)-2-adamantyl] 2,2-dimethylbutanoate has a molecular weight of 303.45 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-isocyanoethyl)-2-adamantyl] 2,2-dimethylbutanoate is sourced from PubChem (CID 58051908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).