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

C18H28BNO5 — CID 150975173

IUPACbutyl N-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESCCCCOC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC
InChIInChI=1S/C18H28BNO5/c1-7-8-11-23-16(21)20-14-10-9-13(12-15(14)22-6)19-24-17(2,3)18(4,5)25-19/h9-10,12H,7-8,11H2,1-6H3,(H,20,21)
InChIKeyLOYHQQNULHYNKA-UHFFFAOYSA-N
MW349.24 g/mol
LogP3.34
Rot. Bonds6

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

butyl N-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (PubChem CID 150975173) has the molecular formula C18H28BNO5 and a molecular weight of 349.24 g/mol. Its IUPAC name is butyl N-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.

Molecular Properties

Compound Namebutyl N-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
PubChem CID150975173
Molecular FormulaC18H28BNO5
Molecular Weight349.24 g/mol
Exact Mass349.21
IUPAC Namebutyl N-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESCCCCOC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC
InChIInChI=1S/C18H28BNO5/c1-7-8-11-23-16(21)20-14-10-9-13(12-15(14)22-6)19-24-17(2,3)18(4,5)25-19/h9-10,12H,7-8,11H2,1-6H3,(H,20,21)
InChIKeyLOYHQQNULHYNKA-UHFFFAOYSA-N
XLogP3.34
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.24
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-N-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]acetamide
CID 139592794
2-butoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 75486551
[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)naphthalen-1-yl]carbamate
CID 71658563
methyl 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 22171502
[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate
CID 71658420
2-(dibutylamino)ethyl N-[4-[4-[2-(dibutylamino)ethoxycarbonylamino]-3-methoxyphenyl]-2-methoxyphenyl]carbamate
CID 59782292
methyl 3-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanoate
CID 131483713
2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenol
CID 2734650
2-(3,4-dioctoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 58879562
[2-methoxy-4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-(4-formyl-3-methoxyphenyl)carbamate
CID 140662692
butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]anilino]benzoate
CID 153297483
4-(butoxycarbonylamino)-3-butoxycarbonyloxybenzoic acid
CID 139741071

Frequently Asked Questions

What is the IUPAC name of butyl N-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The IUPAC name of butyl N-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (CID 150975173) is butyl N-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.
What is the SMILES notation for butyl N-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The canonical SMILES for butyl N-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is CCCCOC(=O)Nc1ccc(B2OC(C)(C)C(C)(C)O2)cc1OC.
What is the InChIKey of butyl N-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The InChIKey is LOYHQQNULHYNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28BNO5/c1-7-8-11-23-16(21)20-14-10-9-13(12-15(14)22-6)19-24-17(2,3)18(4,5)25-19/h9-10,12H,7-8,11H2,1-6H3,(H,20,21).
What are the key properties of butyl N-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
butyl N-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate has a molecular weight of 349.24 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is sourced from PubChem (CID 150975173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).