[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamic acid

C17H26BNO5 — CID 90157218

IUPAC[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamic acid
SMILESCC(C)(CNC(=O)O)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C17H26BNO5/c1-15(2,11-19-14(20)21)22-13-9-7-12(8-10-13)18-23-16(3,4)17(5,6)24-18/h7-10,19H,11H2,1-6H3,(H,20,21)
InChIKeyAWPVXKLPMHKPIO-UHFFFAOYSA-N
MW335.21 g/mol
LogP2.41
Rot. Bonds5

About [2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamic acid

[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamic acid (PubChem CID 90157218) has the molecular formula C17H26BNO5 and a molecular weight of 335.21 g/mol. Its IUPAC name is [2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamic acid.

Molecular Properties

Compound Name[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamic acid
PubChem CID90157218
Molecular FormulaC17H26BNO5
Molecular Weight335.21 g/mol
Exact Mass335.19
IUPAC Name[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamic acid
SMILESCC(C)(CNC(=O)O)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C17H26BNO5/c1-15(2,11-19-14(20)21)22-13-9-7-12(8-10-13)18-23-16(3,4)17(5,6)24-18/h7-10,19H,11H2,1-6H3,(H,20,21)
InChIKeyAWPVXKLPMHKPIO-UHFFFAOYSA-N
XLogP2.41
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.21
LogP ≤ 52.41
H-Bond Donors ≤ 52
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] 2-anilinoacetate
CID 56776851
2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethylcarbamic acid
CID 141435206
2-[4-(2-methoxy-2-methylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169243364
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 91759187
4,4,5,5-tetramethyl-2-[4-[4-(trifluoromethoxy)phenyl]phenyl]-1,3,2-dioxaborolane
CID 156643582
2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethylcarbamic acid
CID 154394877
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
CID 140882037
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148
tert-butyl N-[(2R)-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propan-2-yl]carbamate
CID 123965004
1-[2-(4-bromophenoxy)-2-methylpropyl]piperidine;1-[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]piperidine
CID 158161004
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzamide
CID 71113879
2,2-dimethyl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propanamide
CID 70976320

Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamic acid?
The IUPAC name of [2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamic acid (CID 90157218) is [2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamic acid.
What is the SMILES notation for [2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamic acid?
The canonical SMILES for [2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamic acid is CC(C)(CNC(=O)O)Oc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of [2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamic acid?
The InChIKey is AWPVXKLPMHKPIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BNO5/c1-15(2,11-19-14(20)21)22-13-9-7-12(8-10-13)18-23-16(3,4)17(5,6)24-18/h7-10,19H,11H2,1-6H3,(H,20,21).
What are the key properties of [2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamic acid?
[2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamic acid has a molecular weight of 335.21 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propyl]carbamic acid is sourced from PubChem (CID 90157218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).