(1R,2R,5R)-N-tert-butyl-2-[(dimethylamino)methyl]-1-methyl-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide

C23H45BN2O3 — CID 152966120

IUPAC(1R,2R,5R)-N-tert-butyl-2-[(dimethylamino)methyl]-1-methyl-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide
SMILESCN(C)C[C@@H]1CC[C@@H](CCB2OC(C)(C)C(C)(C)O2)C[C@@]1(C)C(=O)NC(C)(C)C
InChIInChI=1S/C23H45BN2O3/c1-20(2,3)25-19(27)23(8)15-17(11-12-18(23)16-26(9)10)13-14-24-28-21(4,5)22(6,7)29-24/h17-18H,11-16H2,1-10H3,(H,25,27)/t17-,18-,23+/m0/s1
InChIKeyURNVVUQGDOJDJN-IUKKYPGJSA-N
MW408.44 g/mol
LogP4.37
Rot. Bonds6

About (1R,2R,5R)-N-tert-butyl-2-[(dimethylamino)methyl]-1-methyl-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide

(1R,2R,5R)-N-tert-butyl-2-[(dimethylamino)methyl]-1-methyl-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide (PubChem CID 152966120) has the molecular formula C23H45BN2O3 and a molecular weight of 408.44 g/mol. Its IUPAC name is (1R,2R,5R)-N-tert-butyl-2-[(dimethylamino)methyl]-1-methyl-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name(1R,2R,5R)-N-tert-butyl-2-[(dimethylamino)methyl]-1-methyl-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide
PubChem CID152966120
Molecular FormulaC23H45BN2O3
Molecular Weight408.44 g/mol
Exact Mass408.35
IUPAC Name(1R,2R,5R)-N-tert-butyl-2-[(dimethylamino)methyl]-1-methyl-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide
SMILESCN(C)C[C@@H]1CC[C@@H](CCB2OC(C)(C)C(C)(C)O2)C[C@@]1(C)C(=O)NC(C)(C)C
InChIInChI=1S/C23H45BN2O3/c1-20(2,3)25-19(27)23(8)15-17(11-12-18(23)16-26(9)10)13-14-24-28-21(4,5)22(6,7)29-24/h17-18H,11-16H2,1-10H3,(H,25,27)/t17-,18-,23+/m0/s1
InChIKeyURNVVUQGDOJDJN-IUKKYPGJSA-N
XLogP4.37
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (1R,2R,5R)-N-tert-butyl-2-[(dimethylamino)methyl]-1-methyl-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R)-N-tert-butyl-2-[(dimethylamino)methyl]-1-methyl-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of (1R,2R,5R)-N-tert-butyl-2-[(dimethylamino)methyl]-1-methyl-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide (CID 152966120) is (1R,2R,5R)-N-tert-butyl-2-[(dimethylamino)methyl]-1-methyl-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for (1R,2R,5R)-N-tert-butyl-2-[(dimethylamino)methyl]-1-methyl-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for (1R,2R,5R)-N-tert-butyl-2-[(dimethylamino)methyl]-1-methyl-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide is CN(C)C[C@@H]1CC[C@@H](CCB2OC(C)(C)C(C)(C)O2)C[C@@]1(C)C(=O)NC(C)(C)C.
What is the InChIKey of (1R,2R,5R)-N-tert-butyl-2-[(dimethylamino)methyl]-1-methyl-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide?
The InChIKey is URNVVUQGDOJDJN-IUKKYPGJSA-N. The full InChI is InChI=1S/C23H45BN2O3/c1-20(2,3)25-19(27)23(8)15-17(11-12-18(23)16-26(9)10)13-14-24-28-21(4,5)22(6,7)29-24/h17-18H,11-16H2,1-10H3,(H,25,27)/t17-,18-,23+/m0/s1.
What are the key properties of (1R,2R,5R)-N-tert-butyl-2-[(dimethylamino)methyl]-1-methyl-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide?
(1R,2R,5R)-N-tert-butyl-2-[(dimethylamino)methyl]-1-methyl-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide has a molecular weight of 408.44 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R)-N-tert-butyl-2-[(dimethylamino)methyl]-1-methyl-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 152966120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).