butyl 4-[2-cyano-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate

C24H35BN2O6 — CID 141304783

IUPACbutyl 4-[2-cyano-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(Oc2c(C#N)cc(B3OC(C)(C)C(C)(C)O3)cc2OC)CC1
InChIInChI=1S/C24H35BN2O6/c1-7-8-13-30-22(28)27-11-9-19(10-12-27)31-21-17(16-26)14-18(15-20(21)29-6)25-32-23(2,3)24(4,5)33-25/h14-15,19H,7-13H2,1-6H3
InChIKeyQIZMEHRECUYAOD-UHFFFAOYSA-N
MW458.36 g/mol
LogP3.65
Rot. Bonds7

About butyl 4-[2-cyano-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate

butyl 4-[2-cyano-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate (PubChem CID 141304783) has the molecular formula C24H35BN2O6 and a molecular weight of 458.36 g/mol. Its IUPAC name is butyl 4-[2-cyano-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[2-cyano-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate
PubChem CID141304783
Molecular FormulaC24H35BN2O6
Molecular Weight458.36 g/mol
Exact Mass458.26
IUPAC Namebutyl 4-[2-cyano-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(Oc2c(C#N)cc(B3OC(C)(C)C(C)(C)O3)cc2OC)CC1
InChIInChI=1S/C24H35BN2O6/c1-7-8-13-30-22(28)27-11-9-19(10-12-27)31-21-17(16-26)14-18(15-20(21)29-6)25-32-23(2,3)24(4,5)33-25/h14-15,19H,7-13H2,1-6H3
InChIKeyQIZMEHRECUYAOD-UHFFFAOYSA-N
XLogP3.65
TPSA90.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.36
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate
CID 90874318
butyl 4-[(3,4,5-trimethoxybenzoyl)amino]piperidine-1-carboxylate
CID 108559323
butyl N-[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]carbamate
CID 150975173
butyl 4-(4-bromophenoxy)piperidine-1-carboxylate
CID 151208440
butyl N-[(3S)-1-[3-(4-cyanophenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]pyrrolidin-3-yl]carbamate
CID 172780195
butyl 4-[(3,4-dimethoxybenzoyl)amino]piperidine-1-carboxylate
CID 108559158
butyl 4-[[6-[(4-cyano-2-fluorophenoxy)methyl]-2-pyridinyl]oxy]piperidine-1-carboxylate
CID 175773781
butyl 3-methylsulfonyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 131739855
butyl 4-[(2-cyanoacetyl)amino]piperidine-1-carboxylate
CID 108558979
2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzene-1,3-dicarbonitrile
CID 56973168
butyl 4-phenylpiperidine-1-carboxylate
CID 22918551
2-[(3R,4S)-3-fluoro-1-[(2S)-2-hydroxypropanoyl]piperidin-4-yl]oxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 131747058

Frequently Asked Questions

What is the IUPAC name of butyl 4-[2-cyano-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate?
The IUPAC name of butyl 4-[2-cyano-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate (CID 141304783) is butyl 4-[2-cyano-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[2-cyano-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate?
The canonical SMILES for butyl 4-[2-cyano-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate is CCCCOC(=O)N1CCC(Oc2c(C#N)cc(B3OC(C)(C)C(C)(C)O3)cc2OC)CC1.
What is the InChIKey of butyl 4-[2-cyano-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate?
The InChIKey is QIZMEHRECUYAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35BN2O6/c1-7-8-13-30-22(28)27-11-9-19(10-12-27)31-21-17(16-26)14-18(15-20(21)29-6)25-32-23(2,3)24(4,5)33-25/h14-15,19H,7-13H2,1-6H3.
What are the key properties of butyl 4-[2-cyano-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate?
butyl 4-[2-cyano-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate has a molecular weight of 458.36 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[2-cyano-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]piperidine-1-carboxylate is sourced from PubChem (CID 141304783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).