[3-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate

C26H41BN2O4 — CID 167383485

IUPAC[3-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate
SMILESC[C@H](Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N1CC2C(COC(=O)NC(C)(C)C)C2C1
InChIInChI=1S/C26H41BN2O4/c1-17(29-14-20-21(15-29)22(20)16-31-23(30)28-24(2,3)4)13-18-9-11-19(12-10-18)27-32-25(5,6)26(7,8)33-27/h9-12,17,20-22H,13-16H2,1-8H3,(H,28,30)/t17-,20?,21?,22?/m1/s1
InChIKeyXTQSNKLRJSBJMG-LAQKFSSHSA-N
MW456.44 g/mol
LogP3.62
Rot. Bonds6

About [3-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate

[3-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate (PubChem CID 167383485) has the molecular formula C26H41BN2O4 and a molecular weight of 456.44 g/mol. Its IUPAC name is [3-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[3-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate
PubChem CID167383485
Molecular FormulaC26H41BN2O4
Molecular Weight456.44 g/mol
Exact Mass456.32
IUPAC Name[3-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate
SMILESC[C@H](Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N1CC2C(COC(=O)NC(C)(C)C)C2C1
InChIInChI=1S/C26H41BN2O4/c1-17(29-14-20-21(15-29)22(20)16-31-23(30)28-24(2,3)4)13-18-9-11-19(12-10-18)27-32-25(5,6)26(7,8)33-27/h9-12,17,20-22H,13-16H2,1-8H3,(H,28,30)/t17-,20?,21?,22?/m1/s1
InChIKeyXTQSNKLRJSBJMG-LAQKFSSHSA-N
XLogP3.62
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [3-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate?
The IUPAC name of [3-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate (CID 167383485) is [3-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate.
What is the SMILES notation for [3-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate?
The canonical SMILES for [3-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate is C[C@H](Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N1CC2C(COC(=O)NC(C)(C)C)C2C1.
What is the InChIKey of [3-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate?
The InChIKey is XTQSNKLRJSBJMG-LAQKFSSHSA-N. The full InChI is InChI=1S/C26H41BN2O4/c1-17(29-14-20-21(15-29)22(20)16-31-23(30)28-24(2,3)4)13-18-9-11-19(12-10-18)27-32-25(5,6)26(7,8)33-27/h9-12,17,20-22H,13-16H2,1-8H3,(H,28,30)/t17-,20?,21?,22?/m1/s1.
What are the key properties of [3-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate?
[3-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate has a molecular weight of 456.44 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 167383485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).