[(1R,2S)-2-(4-bromo-2-cyanophenoxy)cyclohexyl]-tert-butylcarbamic acid

C18H23BrN2O3 — CID 121249230

IUPAC[(1R,2S)-2-(4-bromo-2-cyanophenoxy)cyclohexyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CCCC[C@@H]1Oc1ccc(Br)cc1C#N
InChIInChI=1S/C18H23BrN2O3/c1-18(2,3)21(17(22)23)14-6-4-5-7-16(14)24-15-9-8-13(19)10-12(15)11-20/h8-10,14,16H,4-7H2,1-3H3,(H,22,23)/t14-,16+/m1/s1
InChIKeyRPHFSLSZAIWQQR-ZBFHGGJFSA-N
MW395.30 g/mol
LogP4.79
Rot. Bonds3

About [(1R,2S)-2-(4-bromo-2-cyanophenoxy)cyclohexyl]-tert-butylcarbamic acid

[(1R,2S)-2-(4-bromo-2-cyanophenoxy)cyclohexyl]-tert-butylcarbamic acid (PubChem CID 121249230) has the molecular formula C18H23BrN2O3 and a molecular weight of 395.30 g/mol. Its IUPAC name is [(1R,2S)-2-(4-bromo-2-cyanophenoxy)cyclohexyl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(1R,2S)-2-(4-bromo-2-cyanophenoxy)cyclohexyl]-tert-butylcarbamic acid
PubChem CID121249230
Molecular FormulaC18H23BrN2O3
Molecular Weight395.30 g/mol
Exact Mass394.09
IUPAC Name[(1R,2S)-2-(4-bromo-2-cyanophenoxy)cyclohexyl]-tert-butylcarbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H]1CCCC[C@@H]1Oc1ccc(Br)cc1C#N
InChIInChI=1S/C18H23BrN2O3/c1-18(2,3)21(17(22)23)14-6-4-5-7-16(14)24-15-9-8-13(19)10-12(15)11-20/h8-10,14,16H,4-7H2,1-3H3,(H,22,23)/t14-,16+/m1/s1
InChIKeyRPHFSLSZAIWQQR-ZBFHGGJFSA-N
XLogP4.79
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.30
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-(4-bromo-2-cyanophenoxy)cyclohexyl]-tert-butylcarbamic acid?
The IUPAC name of [(1R,2S)-2-(4-bromo-2-cyanophenoxy)cyclohexyl]-tert-butylcarbamic acid (CID 121249230) is [(1R,2S)-2-(4-bromo-2-cyanophenoxy)cyclohexyl]-tert-butylcarbamic acid.
What is the SMILES notation for [(1R,2S)-2-(4-bromo-2-cyanophenoxy)cyclohexyl]-tert-butylcarbamic acid?
The canonical SMILES for [(1R,2S)-2-(4-bromo-2-cyanophenoxy)cyclohexyl]-tert-butylcarbamic acid is CC(C)(C)N(C(=O)O)[C@@H]1CCCC[C@@H]1Oc1ccc(Br)cc1C#N.
What is the InChIKey of [(1R,2S)-2-(4-bromo-2-cyanophenoxy)cyclohexyl]-tert-butylcarbamic acid?
The InChIKey is RPHFSLSZAIWQQR-ZBFHGGJFSA-N. The full InChI is InChI=1S/C18H23BrN2O3/c1-18(2,3)21(17(22)23)14-6-4-5-7-16(14)24-15-9-8-13(19)10-12(15)11-20/h8-10,14,16H,4-7H2,1-3H3,(H,22,23)/t14-,16+/m1/s1.
What are the key properties of [(1R,2S)-2-(4-bromo-2-cyanophenoxy)cyclohexyl]-tert-butylcarbamic acid?
[(1R,2S)-2-(4-bromo-2-cyanophenoxy)cyclohexyl]-tert-butylcarbamic acid has a molecular weight of 395.30 g/mol, XLogP of 4.79, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-(4-bromo-2-cyanophenoxy)cyclohexyl]-tert-butylcarbamic acid is sourced from PubChem (CID 121249230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).