tert-butyl-[[4-(cyanomethyl)cyclohexyl]methyl]carbamic acid

C14H24N2O2 — CID 67126660

IUPACtert-butyl-[[4-(cyanomethyl)cyclohexyl]methyl]carbamic acid
SMILESCC(C)(C)N(CC1CCC(CC#N)CC1)C(=O)O
InChIInChI=1S/C14H24N2O2/c1-14(2,3)16(13(17)18)10-12-6-4-11(5-7-12)8-9-15/h11-12H,4-8,10H2,1-3H3,(H,17,18)
InChIKeyLHATZAYTGFJKHB-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.48
Rot. Bonds3

About tert-butyl-[[4-(cyanomethyl)cyclohexyl]methyl]carbamic acid

tert-butyl-[[4-(cyanomethyl)cyclohexyl]methyl]carbamic acid (PubChem CID 67126660) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is tert-butyl-[[4-(cyanomethyl)cyclohexyl]methyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[[4-(cyanomethyl)cyclohexyl]methyl]carbamic acid
PubChem CID67126660
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Nametert-butyl-[[4-(cyanomethyl)cyclohexyl]methyl]carbamic acid
SMILESCC(C)(C)N(CC1CCC(CC#N)CC1)C(=O)O
InChIInChI=1S/C14H24N2O2/c1-14(2,3)16(13(17)18)10-12-6-4-11(5-7-12)8-9-15/h11-12H,4-8,10H2,1-3H3,(H,17,18)
InChIKeyLHATZAYTGFJKHB-UHFFFAOYSA-N
XLogP3.48
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[4-(cyanomethyl)cyclohexyl]methyl]carbamic acid?
The IUPAC name of tert-butyl-[[4-(cyanomethyl)cyclohexyl]methyl]carbamic acid (CID 67126660) is tert-butyl-[[4-(cyanomethyl)cyclohexyl]methyl]carbamic acid.
What is the SMILES notation for tert-butyl-[[4-(cyanomethyl)cyclohexyl]methyl]carbamic acid?
The canonical SMILES for tert-butyl-[[4-(cyanomethyl)cyclohexyl]methyl]carbamic acid is CC(C)(C)N(CC1CCC(CC#N)CC1)C(=O)O.
What is the InChIKey of tert-butyl-[[4-(cyanomethyl)cyclohexyl]methyl]carbamic acid?
The InChIKey is LHATZAYTGFJKHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-14(2,3)16(13(17)18)10-12-6-4-11(5-7-12)8-9-15/h11-12H,4-8,10H2,1-3H3,(H,17,18).
What are the key properties of tert-butyl-[[4-(cyanomethyl)cyclohexyl]methyl]carbamic acid?
tert-butyl-[[4-(cyanomethyl)cyclohexyl]methyl]carbamic acid has a molecular weight of 252.36 g/mol, XLogP of 3.48, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[4-(cyanomethyl)cyclohexyl]methyl]carbamic acid is sourced from PubChem (CID 67126660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).