tert-butyl N-benzyl-N-[2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate

C29H45B2NO6 — CID 175777297

IUPACtert-butyl N-benzyl-N-[2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C12CC(B3OC(C)(C)C(C)(C)O3)(C1)C2B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C29H45B2NO6/c1-23(2,3)34-22(33)32(17-20-15-13-12-14-16-20)29-18-28(19-29,31-37-26(8,9)27(10,11)38-31)21(29)30-35-24(4,5)25(6,7)36-30/h12-16,21H,17-19H2,1-11H3
InChIKeyNBCRCCMVBAMHIO-UHFFFAOYSA-N
MW525.30 g/mol
LogP6.26
Rot. Bonds5

About tert-butyl N-benzyl-N-[2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate

tert-butyl N-benzyl-N-[2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 175777297) has the molecular formula C29H45B2NO6 and a molecular weight of 525.30 g/mol. Its IUPAC name is tert-butyl N-benzyl-N-[2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-benzyl-N-[2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
PubChem CID175777297
Molecular FormulaC29H45B2NO6
Molecular Weight525.30 g/mol
Exact Mass525.34
IUPAC Nametert-butyl N-benzyl-N-[2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccccc1)C12CC(B3OC(C)(C)C(C)(C)O3)(C1)C2B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C29H45B2NO6/c1-23(2,3)34-22(33)32(17-20-15-13-12-14-16-20)29-18-28(19-29,31-37-26(8,9)27(10,11)38-31)21(29)30-35-24(4,5)25(6,7)36-30/h12-16,21H,17-19H2,1-11H3
InChIKeyNBCRCCMVBAMHIO-UHFFFAOYSA-N
XLogP6.26
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.30
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 tert-butyl N-benzyl-N-[2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate?
The IUPAC name of tert-butyl N-benzyl-N-[2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate (CID 175777297) is tert-butyl N-benzyl-N-[2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate.
What is the SMILES notation for tert-butyl N-benzyl-N-[2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate?
The canonical SMILES for tert-butyl N-benzyl-N-[2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate is CC(C)(C)OC(=O)N(Cc1ccccc1)C12CC(B3OC(C)(C)C(C)(C)O3)(C1)C2B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-benzyl-N-[2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate?
The InChIKey is NBCRCCMVBAMHIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H45B2NO6/c1-23(2,3)34-22(33)32(17-20-15-13-12-14-16-20)29-18-28(19-29,31-37-26(8,9)27(10,11)38-31)21(29)30-35-24(4,5)25(6,7)36-30/h12-16,21H,17-19H2,1-11H3.
What are the key properties of tert-butyl N-benzyl-N-[2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate?
tert-butyl N-benzyl-N-[2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 525.30 g/mol, XLogP of 6.26, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-benzyl-N-[2,3-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 175777297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).