tert-butyl-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamic acid

C13H22N2O2 — CID 67215293

IUPACtert-butyl-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CCCC[C@@H]1CC#N
InChIInChI=1S/C13H22N2O2/c1-13(2,3)15(12(16)17)11-7-5-4-6-10(11)8-9-14/h10-11H,4-8H2,1-3H3,(H,16,17)/t10-,11+/m1/s1
InChIKeyUFGVTLDVUTZERW-MNOVXSKESA-N
MW238.33 g/mol
LogP3.24
Rot. Bonds2

About tert-butyl-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamic acid

tert-butyl-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamic acid (PubChem CID 67215293) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is tert-butyl-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamic acid
PubChem CID67215293
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nametert-butyl-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@H]1CCCC[C@@H]1CC#N
InChIInChI=1S/C13H22N2O2/c1-13(2,3)15(12(16)17)11-7-5-4-6-10(11)8-9-14/h10-11H,4-8H2,1-3H3,(H,16,17)/t10-,11+/m1/s1
InChIKeyUFGVTLDVUTZERW-MNOVXSKESA-N
XLogP3.24
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamic acid?
The IUPAC name of tert-butyl-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamic acid (CID 67215293) is tert-butyl-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamic acid.
What is the SMILES notation for tert-butyl-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamic acid?
The canonical SMILES for tert-butyl-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamic acid is CC(C)(C)N(C(=O)O)[C@H]1CCCC[C@@H]1CC#N.
What is the InChIKey of tert-butyl-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamic acid?
The InChIKey is UFGVTLDVUTZERW-MNOVXSKESA-N. The full InChI is InChI=1S/C13H22N2O2/c1-13(2,3)15(12(16)17)11-7-5-4-6-10(11)8-9-14/h10-11H,4-8H2,1-3H3,(H,16,17)/t10-,11+/m1/s1.
What are the key properties of tert-butyl-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamic acid?
tert-butyl-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamic acid has a molecular weight of 238.33 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(1S,2R)-2-(cyanomethyl)cyclohexyl]carbamic acid is sourced from PubChem (CID 67215293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).