tert-butyl 4-[(2Z)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]hydrazinyl]piperidine-1-carboxylate;iodomethane

C20H37BIN3O4 — CID 145401721

IUPACtert-butyl 4-[(2Z)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]hydrazinyl]piperidine-1-carboxylate;iodomethane
SMILESC=C(/C=N\NC1CCN(C(=O)OC(C)(C)C)CC1)B1OC(C)(C)C(C)(C)O1.CI
InChIInChI=1S/C19H34BN3O4.CH3I/c1-14(20-26-18(5,6)19(7,8)27-20)13-21-22-15-9-11-23(12-10-15)16(24)25-17(2,3)4;1-2/h13,15,22H,1,9-12H2,2-8H3;1H3/b21-13-;
InChIKeyNTNQCTMGTCNSDZ-GNWMQEPYSA-N
MW521.25 g/mol
LogP4.20
Rot. Bonds4

About tert-butyl 4-[(2Z)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]hydrazinyl]piperidine-1-carboxylate;iodomethane

tert-butyl 4-[(2Z)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]hydrazinyl]piperidine-1-carboxylate;iodomethane (PubChem CID 145401721) has the molecular formula C20H37BIN3O4 and a molecular weight of 521.25 g/mol. Its IUPAC name is tert-butyl 4-[(2Z)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]hydrazinyl]piperidine-1-carboxylate;iodomethane.

Molecular Properties

Compound Nametert-butyl 4-[(2Z)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]hydrazinyl]piperidine-1-carboxylate;iodomethane
PubChem CID145401721
Molecular FormulaC20H37BIN3O4
Molecular Weight521.25 g/mol
Exact Mass521.19
IUPAC Nametert-butyl 4-[(2Z)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]hydrazinyl]piperidine-1-carboxylate;iodomethane
SMILESC=C(/C=N\NC1CCN(C(=O)OC(C)(C)C)CC1)B1OC(C)(C)C(C)(C)O1.CI
InChIInChI=1S/C19H34BN3O4.CH3I/c1-14(20-26-18(5,6)19(7,8)27-20)13-21-22-15-9-11-23(12-10-15)16(24)25-17(2,3)4;1-2/h13,15,22H,1,9-12H2,2-8H3;1H3/b21-13-;
InChIKeyNTNQCTMGTCNSDZ-GNWMQEPYSA-N
XLogP4.20
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.25
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(2Z)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]hydrazinyl]piperidine-1-carboxylate;iodomethane with MolForge

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Related Compounds

tert-butyl 4-[[(Z)-3-methylimino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]amino]piperidine-1-carboxylate
CID 163541426
tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]piperidine-1-carboxylate
CID 175662928
tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperidine-1-carboxylate
CID 123586095
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)piperazine-1-carboxylate
CID 170992054
tert-butyl 4-(prop-2-ynylamino)piperidine-1-carboxylate
CID 43652133
tert-butyl 4-[1-(1-methylcyclopropyl)ethylamino]piperidine-1-carboxylate
CID 103729502
tert-butyl 4-(2,2,3-trimethylbut-3-enoylamino)piperidine-1-carboxylate
CID 126819529
tert-butyl 4-[(3-iodo-3-oxopropyl)amino]piperidine-1-carboxylate
CID 89193788
tert-butyl 4-(ethenylcarbamoylamino)piperidine-1-carboxylate
CID 108909382
tert-butyl 4-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate
CID 43652189
tert-butyl 4-[5-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]furan-2-yl]piperazine-1-carboxylate
CID 171111347
tert-butyl 4-[(1-methylcyclobutanecarbonyl)amino]piperidine-1-carboxylate
CID 126454930

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2Z)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]hydrazinyl]piperidine-1-carboxylate;iodomethane?
The IUPAC name of tert-butyl 4-[(2Z)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]hydrazinyl]piperidine-1-carboxylate;iodomethane (CID 145401721) is tert-butyl 4-[(2Z)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]hydrazinyl]piperidine-1-carboxylate;iodomethane.
What is the SMILES notation for tert-butyl 4-[(2Z)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]hydrazinyl]piperidine-1-carboxylate;iodomethane?
The canonical SMILES for tert-butyl 4-[(2Z)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]hydrazinyl]piperidine-1-carboxylate;iodomethane is C=C(/C=N\NC1CCN(C(=O)OC(C)(C)C)CC1)B1OC(C)(C)C(C)(C)O1.CI.
What is the InChIKey of tert-butyl 4-[(2Z)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]hydrazinyl]piperidine-1-carboxylate;iodomethane?
The InChIKey is NTNQCTMGTCNSDZ-GNWMQEPYSA-N. The full InChI is InChI=1S/C19H34BN3O4.CH3I/c1-14(20-26-18(5,6)19(7,8)27-20)13-21-22-15-9-11-23(12-10-15)16(24)25-17(2,3)4;1-2/h13,15,22H,1,9-12H2,2-8H3;1H3/b21-13-;.
What are the key properties of tert-butyl 4-[(2Z)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]hydrazinyl]piperidine-1-carboxylate;iodomethane?
tert-butyl 4-[(2Z)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]hydrazinyl]piperidine-1-carboxylate;iodomethane has a molecular weight of 521.25 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2Z)-2-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]hydrazinyl]piperidine-1-carboxylate;iodomethane is sourced from PubChem (CID 145401721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).