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

C24H38BNO6 — CID 176508282

IUPACtert-butyl N-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-(oxan-4-yl)carbamate
SMILESCOc1cc(CN(C(=O)OC(C)(C)C)C2CCOCC2)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C24H38BNO6/c1-22(2,3)30-21(27)26(19-9-11-29-12-10-19)16-17-13-18(15-20(14-17)28-8)25-31-23(4,5)24(6,7)32-25/h13-15,19H,9-12,16H2,1-8H3
InChIKeyDMWYWCXRGWLQQB-UHFFFAOYSA-N
MW447.38 g/mol
LogP3.91
Rot. Bonds5

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

tert-butyl N-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-(oxan-4-yl)carbamate (PubChem CID 176508282) has the molecular formula C24H38BNO6 and a molecular weight of 447.38 g/mol. Its IUPAC name is tert-butyl N-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-(oxan-4-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-(oxan-4-yl)carbamate
PubChem CID176508282
Molecular FormulaC24H38BNO6
Molecular Weight447.38 g/mol
Exact Mass447.28
IUPAC Nametert-butyl N-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-(oxan-4-yl)carbamate
SMILESCOc1cc(CN(C(=O)OC(C)(C)C)C2CCOCC2)cc(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C24H38BNO6/c1-22(2,3)30-21(27)26(19-9-11-29-12-10-19)16-17-13-18(15-20(14-17)28-8)25-31-23(4,5)24(6,7)32-25/h13-15,19H,9-12,16H2,1-8H3
InChIKeyDMWYWCXRGWLQQB-UHFFFAOYSA-N
XLogP3.91
TPSA66.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.38
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-cyclopropyl-N-[[3-phenylmethoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 176508271
tert-butyl N-cyclopropyl-N-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]carbamate
CID 138985274
tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate
CID 145093485
tert-butyl 2-[2-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]acetate;2-methyloxolane
CID 145093484
tert-butyl N-[[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-propan-2-ylcarbamate
CID 139292210
tert-butyl N-[(3-ethenyl-5-phenylmethoxyphenyl)methyl]-N-(oxan-4-yl)carbamate
CID 176508313
cyano 2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]benzoate
CID 149075243
2-[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 132508664
3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 11715768
5-[[(2-methylpropan-2-yl)oxycarbonyl-(oxan-4-yl)amino]methyl]-2-phenylmethoxybenzoic acid
CID 171385098
tert-butyl N-[[3-amino-5-(methoxymethyl)phenyl]methyl]-N-cyclopropylcarbamate
CID 69079007
1-bromo-4-(2-bromoethoxy)benzene;4-bromophenol;tert-butyl N-[2-(4-bromophenoxy)ethyl]-N-cyclopropylcarbamate;tert-butyl N-cyclopropyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]carbamate
CID 160827067

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-(oxan-4-yl)carbamate?
The IUPAC name of tert-butyl N-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-(oxan-4-yl)carbamate (CID 176508282) is tert-butyl N-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-(oxan-4-yl)carbamate.
What is the SMILES notation for tert-butyl N-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-(oxan-4-yl)carbamate?
The canonical SMILES for tert-butyl N-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-(oxan-4-yl)carbamate is COc1cc(CN(C(=O)OC(C)(C)C)C2CCOCC2)cc(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of tert-butyl N-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-(oxan-4-yl)carbamate?
The InChIKey is DMWYWCXRGWLQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38BNO6/c1-22(2,3)30-21(27)26(19-9-11-29-12-10-19)16-17-13-18(15-20(14-17)28-8)25-31-23(4,5)24(6,7)32-25/h13-15,19H,9-12,16H2,1-8H3.
What are the key properties of tert-butyl N-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-(oxan-4-yl)carbamate?
tert-butyl N-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-(oxan-4-yl)carbamate has a molecular weight of 447.38 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-N-(oxan-4-yl)carbamate is sourced from PubChem (CID 176508282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).