tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]carbamate

C22H30BNO4 — CID 140797500

IUPACtert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)c2ccccc12
InChIInChI=1S/C22H30BNO4/c1-20(2,3)26-19(25)24-14-15-12-13-18(17-11-9-8-10-16(15)17)23-27-21(4,5)22(6,7)28-23/h8-13H,14H2,1-7H3,(H,24,25)
InChIKeyWXDBPMQPWPNWTC-UHFFFAOYSA-N
MW383.30 g/mol
LogP4.16
Rot. Bonds3

About tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]carbamate

tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]carbamate (PubChem CID 140797500) has the molecular formula C22H30BNO4 and a molecular weight of 383.30 g/mol. Its IUPAC name is tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]carbamate
PubChem CID140797500
Molecular FormulaC22H30BNO4
Molecular Weight383.30 g/mol
Exact Mass383.23
IUPAC Nametert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)c2ccccc12
InChIInChI=1S/C22H30BNO4/c1-20(2,3)26-19(25)24-14-15-12-13-18(17-11-9-8-10-16(15)17)23-27-21(4,5)22(6,7)28-23/h8-13H,14H2,1-7H3,(H,24,25)
InChIKeyWXDBPMQPWPNWTC-UHFFFAOYSA-N
XLogP4.16
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.30
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 123566477
tert-butyl N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 66980292
tert-butyl N-[[4-(formamidomethyl)naphthalen-1-yl]methyl]carbamate
CID 140632383
tert-butyl N-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 59219171
tert-butyl N-[[2-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 59219302
tert-butyl N-[(4-bromo-2-methylphenyl)methyl]carbamate;tert-butyl N-[[2-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 161121256
2-[4-(bromomethyl)naphthalen-1-yl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 56776826
tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)-1-benzofuran-2-yl]methyl]carbamate
CID 123924545
methyl 5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
CID 177195823
tert-butyl N-[[2-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]methyl]carbamate
CID 130115059
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438
N-(2-hydroxyethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-1-carboxamide
CID 75486565

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]carbamate (CID 140797500) is tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(B2OC(C)(C)C(C)(C)O2)c2ccccc12.
What is the InChIKey of tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]carbamate?
The InChIKey is WXDBPMQPWPNWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30BNO4/c1-20(2,3)26-19(25)24-14-15-12-13-18(17-11-9-8-10-16(15)17)23-27-21(4,5)22(6,7)28-23/h8-13H,14H2,1-7H3,(H,24,25).
What are the key properties of tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]carbamate?
tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]carbamate has a molecular weight of 383.30 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]methyl]carbamate is sourced from PubChem (CID 140797500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).