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

C26H49BN2O3 — CID 147169606

IUPACtrans-(1S,5R)-N-tert-butyl-1-methyl-2-(piperidin-1-ylmethyl)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide
SMILESCC(C)(C)NC(=O)[C@@]1(C)C[C@H](CCB2OC(C)(C)C(C)(C)O2)CCC1CN1CCCCC1
InChIInChI=1S/C26H49BN2O3/c1-23(2,3)28-22(30)26(8)18-20(12-13-21(26)19-29-16-10-9-11-17-29)14-15-27-31-24(4,5)25(6,7)32-27/h20-21H,9-19H2,1-8H3,(H,28,30)/t20-,21?,26-/m0/s1
InChIKeyBXLVKVXHFOLKOK-ZYOOMIPPSA-N
MW448.50 g/mol
LogP5.29
Rot. Bonds6

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

trans-(1S,5R)-N-tert-butyl-1-methyl-2-(piperidin-1-ylmethyl)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide (PubChem CID 147169606) has the molecular formula C26H49BN2O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is trans-(1S,5R)-N-tert-butyl-1-methyl-2-(piperidin-1-ylmethyl)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1S,5R)-N-tert-butyl-1-methyl-2-(piperidin-1-ylmethyl)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide
PubChem CID147169606
Molecular FormulaC26H49BN2O3
Molecular Weight448.50 g/mol
Exact Mass448.38
IUPAC Nametrans-(1S,5R)-N-tert-butyl-1-methyl-2-(piperidin-1-ylmethyl)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide
SMILESCC(C)(C)NC(=O)[C@@]1(C)C[C@H](CCB2OC(C)(C)C(C)(C)O2)CCC1CN1CCCCC1
InChIInChI=1S/C26H49BN2O3/c1-23(2,3)28-22(30)26(8)18-20(12-13-21(26)19-29-16-10-9-11-17-29)14-15-27-31-24(4,5)25(6,7)32-27/h20-21H,9-19H2,1-8H3,(H,28,30)/t20-,21?,26-/m0/s1
InChIKeyBXLVKVXHFOLKOK-ZYOOMIPPSA-N
XLogP5.29
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.50
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,5R)-N-tert-butyl-1-methyl-2-(piperidin-1-ylmethyl)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of trans-(1S,5R)-N-tert-butyl-1-methyl-2-(piperidin-1-ylmethyl)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide (CID 147169606) is trans-(1S,5R)-N-tert-butyl-1-methyl-2-(piperidin-1-ylmethyl)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for trans-(1S,5R)-N-tert-butyl-1-methyl-2-(piperidin-1-ylmethyl)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for trans-(1S,5R)-N-tert-butyl-1-methyl-2-(piperidin-1-ylmethyl)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide is CC(C)(C)NC(=O)[C@@]1(C)C[C@H](CCB2OC(C)(C)C(C)(C)O2)CCC1CN1CCCCC1.
What is the InChIKey of trans-(1S,5R)-N-tert-butyl-1-methyl-2-(piperidin-1-ylmethyl)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide?
The InChIKey is BXLVKVXHFOLKOK-ZYOOMIPPSA-N. The full InChI is InChI=1S/C26H49BN2O3/c1-23(2,3)28-22(30)26(8)18-20(12-13-21(26)19-29-16-10-9-11-17-29)14-15-27-31-24(4,5)25(6,7)32-27/h20-21H,9-19H2,1-8H3,(H,28,30)/t20-,21?,26-/m0/s1.
What are the key properties of trans-(1S,5R)-N-tert-butyl-1-methyl-2-(piperidin-1-ylmethyl)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide?
trans-(1S,5R)-N-tert-butyl-1-methyl-2-(piperidin-1-ylmethyl)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide has a molecular weight of 448.50 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,5R)-N-tert-butyl-1-methyl-2-(piperidin-1-ylmethyl)-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 147169606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).