ethyl N-[6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]carbamate

C21H34BNO4 — CID 177141204

IUPACethyl N-[6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]carbamate
SMILESCCOC(=O)NCCCCCCc1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H34BNO4/c1-6-25-19(24)23-16-12-8-7-9-13-17-14-10-11-15-18(17)22-26-20(2,3)21(4,5)27-22/h10-11,14-15H,6-9,12-13,16H2,1-5H3,(H,23,24)
InChIKeyBRZNDMUEOXUSFK-UHFFFAOYSA-N
MW375.32 g/mol
LogP3.83
Rot. Bonds9

About ethyl N-[6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]carbamate

ethyl N-[6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]carbamate (PubChem CID 177141204) has the molecular formula C21H34BNO4 and a molecular weight of 375.32 g/mol. Its IUPAC name is ethyl N-[6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]carbamate.

Molecular Properties

Compound Nameethyl N-[6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]carbamate
PubChem CID177141204
Molecular FormulaC21H34BNO4
Molecular Weight375.32 g/mol
Exact Mass375.26
IUPAC Nameethyl N-[6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]carbamate
SMILESCCOC(=O)NCCCCCCc1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H34BNO4/c1-6-25-19(24)23-16-12-8-7-9-13-17-14-10-11-15-18(17)22-26-20(2,3)21(4,5)27-22/h10-11,14-15H,6-9,12-13,16H2,1-5H3,(H,23,24)
InChIKeyBRZNDMUEOXUSFK-UHFFFAOYSA-N
XLogP3.83
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

benzyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
CID 169109649
ethyl 2-[2-[(2-ethoxy-2-oxoethyl)-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]ethyl-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]amino]acetate
CID 145270599
ethyl 4-[2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate
CID 67397305
1-methyl-3-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]urea
CID 164643922
2-[2-(2-methoxyethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 103693435
N,N-bis(2-hydroxyethyl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 175662974
[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 53217104
ethyl N-[4-[diethoxy(methyl)silyl]butyl]carbamate
CID 22065744
2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethanethioamide
CID 75486748
2-(2-fluoro-3-nonylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155733776
ethyl N-[5-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)pentyl]carbamate
CID 9144032
2-[2-[[ethoxy(methyl)phosphoryl]methyl]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 162194609

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]carbamate?
The IUPAC name of ethyl N-[6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]carbamate (CID 177141204) is ethyl N-[6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]carbamate.
What is the SMILES notation for ethyl N-[6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]carbamate?
The canonical SMILES for ethyl N-[6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]carbamate is CCOC(=O)NCCCCCCc1ccccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethyl N-[6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]carbamate?
The InChIKey is BRZNDMUEOXUSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34BNO4/c1-6-25-19(24)23-16-12-8-7-9-13-17-14-10-11-15-18(17)22-26-20(2,3)21(4,5)27-22/h10-11,14-15H,6-9,12-13,16H2,1-5H3,(H,23,24).
What are the key properties of ethyl N-[6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]carbamate?
ethyl N-[6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]carbamate has a molecular weight of 375.32 g/mol, XLogP of 3.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]hexyl]carbamate is sourced from PubChem (CID 177141204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).