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

C22H32BNO4 — CID 123931065

IUPACtert-butyl N-[(E)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]methyl]carbamate
SMILESCC(C)(C)OC(=O)N/C=C1\CCCc2c(B3OC(C)(C)C(C)(C)O3)cccc21
InChIInChI=1S/C22H32BNO4/c1-20(2,3)26-19(25)24-14-15-10-8-12-17-16(15)11-9-13-18(17)23-27-21(4,5)22(6,7)28-23/h9,11,13-14H,8,10,12H2,1-7H3,(H,24,25)/b15-14+
InChIKeyPRKGRWLABOEDEM-CCEZHUSRSA-N
MW385.31 g/mol
LogP4.19
Rot. Bonds2

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

tert-butyl N-[(E)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]methyl]carbamate (PubChem CID 123931065) has the molecular formula C22H32BNO4 and a molecular weight of 385.31 g/mol. Its IUPAC name is tert-butyl N-[(E)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]methyl]carbamate
PubChem CID123931065
Molecular FormulaC22H32BNO4
Molecular Weight385.31 g/mol
Exact Mass385.24
IUPAC Nametert-butyl N-[(E)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]methyl]carbamate
SMILESCC(C)(C)OC(=O)N/C=C1\CCCc2c(B3OC(C)(C)C(C)(C)O3)cccc21
InChIInChI=1S/C22H32BNO4/c1-20(2,3)26-19(25)24-14-15-10-8-12-17-16(15)11-9-13-18(17)23-27-21(4,5)22(6,7)28-23/h9,11,13-14H,8,10,12H2,1-7H3,(H,24,25)/b15-14+
InChIKeyPRKGRWLABOEDEM-CCEZHUSRSA-N
XLogP4.19
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.31
LogP ≤ 54.19
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-[(Z)-(5-cyano-3,4-dihydro-2H-naphthalen-1-ylidene)methyl]carbamate
CID 123260450
tert-butyl N-[1-(difluoromethyl)-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]carbamate
CID 171108179
tert-butyl N-[(1S)-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 142432978
tert-butyl N-(cyclopentylidenemethyl)carbamate
CID 123797596
tert-butyl N-[(1R)-7-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl]carbamate
CID 140875269
tert-butyl N-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,2-benzoxazol-3-yl]carbamate
CID 131747412
[(1R)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-yl] N-tert-butylcarbamate
CID 175190815
2-[(2-methylpropan-2-yl)oxy]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 73013106
tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 164897912
tert-butyl 3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,5-dihydropyrrole-1-carboxylate
CID 169078999
tert-butyl N-[1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclobutyl]carbamate
CID 58326444
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 56973310

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]methyl]carbamate?
The IUPAC name of tert-butyl N-[(E)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]methyl]carbamate (CID 123931065) is tert-butyl N-[(E)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(E)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]methyl]carbamate?
The canonical SMILES for tert-butyl N-[(E)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]methyl]carbamate is CC(C)(C)OC(=O)N/C=C1\CCCc2c(B3OC(C)(C)C(C)(C)O3)cccc21.
What is the InChIKey of tert-butyl N-[(E)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]methyl]carbamate?
The InChIKey is PRKGRWLABOEDEM-CCEZHUSRSA-N. The full InChI is InChI=1S/C22H32BNO4/c1-20(2,3)26-19(25)24-14-15-10-8-12-17-16(15)11-9-13-18(17)23-27-21(4,5)22(6,7)28-23/h9,11,13-14H,8,10,12H2,1-7H3,(H,24,25)/b15-14+.
What are the key properties of tert-butyl N-[(E)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]methyl]carbamate?
tert-butyl N-[(E)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]methyl]carbamate has a molecular weight of 385.31 g/mol, XLogP of 4.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-2H-naphthalen-1-ylidene]methyl]carbamate is sourced from PubChem (CID 123931065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).