ethane;(4-methylphenyl)methyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

C23H32BNO4 — CID 171823999

IUPACethane;(4-methylphenyl)methyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESCC.Cc1ccc(COC(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C21H26BNO4.C2H6/c1-15-6-8-16(9-7-15)14-25-19(24)23-18-12-10-17(11-13-18)22-26-20(2,3)21(4,5)27-22;1-2/h6-13H,14H2,1-5H3,(H,23,24);1-2H3
InChIKeyNNFKNQSFXAFDAQ-UHFFFAOYSA-N
MW397.32 g/mol
LogP5.07
Rot. Bonds4

About ethane;(4-methylphenyl)methyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate

ethane;(4-methylphenyl)methyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (PubChem CID 171823999) has the molecular formula C23H32BNO4 and a molecular weight of 397.32 g/mol. Its IUPAC name is ethane;(4-methylphenyl)methyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.

Molecular Properties

Compound Nameethane;(4-methylphenyl)methyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
PubChem CID171823999
Molecular FormulaC23H32BNO4
Molecular Weight397.32 g/mol
Exact Mass397.24
IUPAC Nameethane;(4-methylphenyl)methyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
SMILESCC.Cc1ccc(COC(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
InChIInChI=1S/C21H26BNO4.C2H6/c1-15-6-8-16(9-7-15)14-25-19(24)23-18-12-10-17(11-13-18)22-26-20(2,3)21(4,5)27-22;1-2/h6-13H,14H2,1-5H3,(H,23,24);1-2H3
InChIKeyNNFKNQSFXAFDAQ-UHFFFAOYSA-N
XLogP5.07
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.32
LogP ≤ 55.07
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

[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-[bis[(2-methyl-1-phenylpropan-2-yl)oxy]methyl]phenyl]carbamate
CID 56929963
(4-methylphenyl)methyl N-[4-(2-amino-2-oxoethyl)phenyl]carbamate
CID 171824814
benzyl N-[3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 119009610
[4-[[4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methoxycarbonylamino]phenyl]methyl N-(4-nitrophenyl)carbamate
CID 71658422
[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl N-[4-(hydroxymethyl)phenyl]carbamate
CID 71658420
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-3-[4-[[4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamoylamino]phenyl]methyl]phenyl]urea
CID 132608953
tert-butyl N-[4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]phenyl]carbamate
CID 166116802
pyridin-4-ylmethyl N-(4-methylphenyl)carbamate
CID 21000
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584
[4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxycarbonylamino]phenyl]methyl N-[3-methoxy-4-[(3-methoxy-4-nitrophenyl)carbamoyloxymethyl]phenyl]carbamate
CID 102194691
benzyl N-[(1R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethyl]carbamate
CID 70805856
benzyl N-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butyl]carbamate
CID 169109649

Frequently Asked Questions

What is the IUPAC name of ethane;(4-methylphenyl)methyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The IUPAC name of ethane;(4-methylphenyl)methyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate (CID 171823999) is ethane;(4-methylphenyl)methyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate.
What is the SMILES notation for ethane;(4-methylphenyl)methyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The canonical SMILES for ethane;(4-methylphenyl)methyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is CC.Cc1ccc(COC(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1.
What is the InChIKey of ethane;(4-methylphenyl)methyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
The InChIKey is NNFKNQSFXAFDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BNO4.C2H6/c1-15-6-8-16(9-7-15)14-25-19(24)23-18-12-10-17(11-13-18)22-26-20(2,3)21(4,5)27-22;1-2/h6-13H,14H2,1-5H3,(H,23,24);1-2H3.
What are the key properties of ethane;(4-methylphenyl)methyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate?
ethane;(4-methylphenyl)methyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate has a molecular weight of 397.32 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(4-methylphenyl)methyl N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate is sourced from PubChem (CID 171823999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).