(2-methyl-2-adamantyl) 4-isocyanobutanoate

C16H23NO2 — CID 20625873

IUPAC(2-methyl-2-adamantyl) 4-isocyanobutanoate
SMILES[C-]#[N+]CCCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H23NO2/c1-16(19-15(18)4-3-5-17-2)13-7-11-6-12(9-13)10-14(16)8-11/h11-14H,3-10H2,1H3
InChIKeyBSHVSOOOBYCFHH-UHFFFAOYSA-N
MW261.36 g/mol
LogP3.44
Rot. Bonds4

About (2-methyl-2-adamantyl) 4-isocyanobutanoate

(2-methyl-2-adamantyl) 4-isocyanobutanoate (PubChem CID 20625873) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 4-isocyanobutanoate.

Molecular Properties

Compound Name(2-methyl-2-adamantyl) 4-isocyanobutanoate
PubChem CID20625873
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name(2-methyl-2-adamantyl) 4-isocyanobutanoate
SMILES[C-]#[N+]CCCC(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C16H23NO2/c1-16(19-15(18)4-3-5-17-2)13-7-11-6-12(9-13)10-14(16)8-11/h11-14H,3-10H2,1H3
InChIKeyBSHVSOOOBYCFHH-UHFFFAOYSA-N
XLogP3.44
TPSA30.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-Isocyanoethyl)-2-adamantyl] 2,2-dimethylbutanoate
CID 58051908
[2-(Isocyanomethyl)-2-adamantyl] 2,2-dimethylbutanoate
CID 59217520
[2-(Isocyanomethyl)-1-adamantyl] 2,2-dimethylbutanoate
CID 124029340
(2-Methyl-2-adamantyl) 4-chlorobutanoate;(2-methyl-2-adamantyl) 4-isocyanobutanoate
CID 157443820
(2-Methyl-2-adamantyl) 4-isocyanobutanoate;(2-methyl-2-adamantyl) 4-methoxybutanoate
CID 162116029
[2-[3-(Dimethylamino)propyl]-2-adamantyl] propanoate
CID 10565678
3-(2-Acetyloxy-2-adamantyl)propyl-diethyl-methylazanium
CID 10623388
[2-[3-(Diethylamino)propyl]-2-adamantyl] acetate
CID 10709892
Trimethyl-[3-(2-propanoyloxy-2-adamantyl)propyl]azanium iodide
CID 10741537
Trimethyl-[3-(2-propanoyloxy-2-adamantyl)propyl]azanium
CID 10741538
[2-[3-(Dimethylamino)propyl]-2-adamantyl] acetate
CID 10779073
3-(2-Acetyloxy-2-adamantyl)propyl-trimethylazanium iodide
CID 10835948

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 4-isocyanobutanoate?
The IUPAC name of (2-methyl-2-adamantyl) 4-isocyanobutanoate (CID 20625873) is (2-methyl-2-adamantyl) 4-isocyanobutanoate.
What is the SMILES notation for (2-methyl-2-adamantyl) 4-isocyanobutanoate?
The canonical SMILES for (2-methyl-2-adamantyl) 4-isocyanobutanoate is [C-]#[N+]CCCC(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-methyl-2-adamantyl) 4-isocyanobutanoate?
The InChIKey is BSHVSOOOBYCFHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-16(19-15(18)4-3-5-17-2)13-7-11-6-12(9-13)10-14(16)8-11/h11-14H,3-10H2,1H3.
What are the key properties of (2-methyl-2-adamantyl) 4-isocyanobutanoate?
(2-methyl-2-adamantyl) 4-isocyanobutanoate has a molecular weight of 261.36 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-2-adamantyl) 4-isocyanobutanoate is sourced from PubChem (CID 20625873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).