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

C21H31BN2O5 — CID 154466778

IUPAC[1-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
SMILESCC(C)CC(C)(COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C#N)NC(=O)O
InChIInChI=1S/C21H31BN2O5/c1-14(2)11-21(7,24-18(25)26)13-27-17-9-8-16(10-15(17)12-23)22-28-19(3,4)20(5,6)29-22/h8-10,14,24H,11,13H2,1-7H3,(H,25,26)
InChIKeyGUXRQVXQVYHNRN-UHFFFAOYSA-N
MW402.30 g/mol
LogP3.31
Rot. Bonds7

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

[1-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid (PubChem CID 154466778) has the molecular formula C21H31BN2O5 and a molecular weight of 402.30 g/mol. Its IUPAC name is [1-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
PubChem CID154466778
Molecular FormulaC21H31BN2O5
Molecular Weight402.30 g/mol
Exact Mass402.23
IUPAC Name[1-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
SMILESCC(C)CC(C)(COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C#N)NC(=O)O
InChIInChI=1S/C21H31BN2O5/c1-14(2)11-21(7,24-18(25)26)13-27-17-9-8-16(10-15(17)12-23)22-28-19(3,4)20(5,6)29-22/h8-10,14,24H,11,13H2,1-7H3,(H,25,26)
InChIKeyGUXRQVXQVYHNRN-UHFFFAOYSA-N
XLogP3.31
TPSA100.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.30
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[1-(4-bromo-2-cyanophenoxy)-2,4-dimethylpentan-2-yl]carbamate
CID 147484149
[1-[4-(2-amino-1H-imidazo[4,5-b]pyridin-7-yl)-2-cyanophenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284555
2-[(3-methyloxetan-3-yl)methoxy]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 131744711
[(2S)-2,4-dimethyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)phenoxy]pentan-2-yl] carbamate
CID 150029218
tert-butyl N-[(2S)-1-[[3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamate
CID 140794469
2-(1-hydroxypentan-3-yloxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 145223877
[1-[(7-bromo-1,3-benzothiazol-4-yl)oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135284593
[1-[4-(3-aminophenyl)-2-methylphenoxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 118419749
2-(propylamino)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 167723460
[1-[[3-cyano-5-[2-(difluoromethyl)-4-pyridinyl]-2-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 118419890
1-[2-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-4-methylpentan-2-one
CID 161196453
[1-[[6-bromo-2-(fluoromethyl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-yl]carbamic acid
CID 135282359

Frequently Asked Questions

What is the IUPAC name of [1-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The IUPAC name of [1-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid (CID 154466778) is [1-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid.
What is the SMILES notation for [1-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The canonical SMILES for [1-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid is CC(C)CC(C)(COc1ccc(B2OC(C)(C)C(C)(C)O2)cc1C#N)NC(=O)O.
What is the InChIKey of [1-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
The InChIKey is GUXRQVXQVYHNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31BN2O5/c1-14(2)11-21(7,24-18(25)26)13-27-17-9-8-16(10-15(17)12-23)22-28-19(3,4)20(5,6)29-22/h8-10,14,24H,11,13H2,1-7H3,(H,25,26).
What are the key properties of [1-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid?
[1-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid has a molecular weight of 402.30 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-cyano-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-2,4-dimethylpentan-2-yl]carbamic acid is sourced from PubChem (CID 154466778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).