[5-(cyanomethyl)-2-adamantyl]carbamic acid

C13H18N2O2 — CID 67980241

IUPAC[5-(cyanomethyl)-2-adamantyl]carbamic acid
SMILESN#CCC12CC3CC(C1)C(NC(=O)O)C(C3)C2
InChIInChI=1S/C13H18N2O2/c14-2-1-13-5-8-3-9(6-13)11(15-12(16)17)10(4-8)7-13/h8-11,15H,1,3-7H2,(H,16,17)
InChIKeyTVOAAATZDVOWGJ-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.36
Rot. Bonds2

About [5-(cyanomethyl)-2-adamantyl]carbamic acid

[5-(cyanomethyl)-2-adamantyl]carbamic acid (PubChem CID 67980241) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is [5-(cyanomethyl)-2-adamantyl]carbamic acid.

Molecular Properties

Compound Name[5-(cyanomethyl)-2-adamantyl]carbamic acid
PubChem CID67980241
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Name[5-(cyanomethyl)-2-adamantyl]carbamic acid
SMILESN#CCC12CC3CC(C1)C(NC(=O)O)C(C3)C2
InChIInChI=1S/C13H18N2O2/c14-2-1-13-5-8-3-9(6-13)11(15-12(16)17)10(4-8)7-13/h8-11,15H,1,3-7H2,(H,16,17)
InChIKeyTVOAAATZDVOWGJ-UHFFFAOYSA-N
XLogP2.36
TPSA73.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [5-(cyanomethyl)-2-adamantyl]carbamic acid?
The IUPAC name of [5-(cyanomethyl)-2-adamantyl]carbamic acid (CID 67980241) is [5-(cyanomethyl)-2-adamantyl]carbamic acid.
What is the SMILES notation for [5-(cyanomethyl)-2-adamantyl]carbamic acid?
The canonical SMILES for [5-(cyanomethyl)-2-adamantyl]carbamic acid is N#CCC12CC3CC(C1)C(NC(=O)O)C(C3)C2.
What is the InChIKey of [5-(cyanomethyl)-2-adamantyl]carbamic acid?
The InChIKey is TVOAAATZDVOWGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c14-2-1-13-5-8-3-9(6-13)11(15-12(16)17)10(4-8)7-13/h8-11,15H,1,3-7H2,(H,16,17).
What are the key properties of [5-(cyanomethyl)-2-adamantyl]carbamic acid?
[5-(cyanomethyl)-2-adamantyl]carbamic acid has a molecular weight of 234.30 g/mol, XLogP of 2.36, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(cyanomethyl)-2-adamantyl]carbamic acid is sourced from PubChem (CID 67980241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).