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

C29H47BN2O4 — CID 167383686

IUPAC[3-[4-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate
SMILESCC(C)CC(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N1CC2C(COC(=O)NC(C)(C)C)C2C1
InChIInChI=1S/C29H47BN2O4/c1-19(2)14-22(32-16-23-24(17-32)25(23)18-34-26(33)31-27(3,4)5)15-20-10-12-21(13-11-20)30-35-28(6,7)29(8,9)36-30/h10-13,19,22-25H,14-18H2,1-9H3,(H,31,33)
InChIKeyAFNZPGXOCJLKNC-UHFFFAOYSA-N
MW498.52 g/mol
LogP4.65
Rot. Bonds8

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

[3-[4-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate (PubChem CID 167383686) has the molecular formula C29H47BN2O4 and a molecular weight of 498.52 g/mol. Its IUPAC name is [3-[4-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate.

Molecular Properties

Compound Name[3-[4-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate
PubChem CID167383686
Molecular FormulaC29H47BN2O4
Molecular Weight498.52 g/mol
Exact Mass498.36
IUPAC Name[3-[4-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate
SMILESCC(C)CC(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N1CC2C(COC(=O)NC(C)(C)C)C2C1
InChIInChI=1S/C29H47BN2O4/c1-19(2)14-22(32-16-23-24(17-32)25(23)18-34-26(33)31-27(3,4)5)15-20-10-12-21(13-11-20)30-35-28(6,7)29(8,9)36-30/h10-13,19,22-25H,14-18H2,1-9H3,(H,31,33)
InChIKeyAFNZPGXOCJLKNC-UHFFFAOYSA-N
XLogP4.65
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.52
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [3-[4-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[4-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate?
The IUPAC name of [3-[4-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate (CID 167383686) is [3-[4-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate.
What is the SMILES notation for [3-[4-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate?
The canonical SMILES for [3-[4-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate is CC(C)CC(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1)N1CC2C(COC(=O)NC(C)(C)C)C2C1.
What is the InChIKey of [3-[4-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate?
The InChIKey is AFNZPGXOCJLKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47BN2O4/c1-19(2)14-22(32-16-23-24(17-32)25(23)18-34-26(33)31-27(3,4)5)15-20-10-12-21(13-11-20)30-35-28(6,7)29(8,9)36-30/h10-13,19,22-25H,14-18H2,1-9H3,(H,31,33).
What are the key properties of [3-[4-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate?
[3-[4-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate has a molecular weight of 498.52 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pentan-2-yl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl N-tert-butylcarbamate is sourced from PubChem (CID 167383686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).