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

C20H36BN3O4 — CID 163541426

IUPACtert-butyl 4-[[(Z)-3-methylimino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]amino]piperidine-1-carboxylate
SMILESC/N=C/C(=C\NC1CCN(C(=O)OC(C)(C)C)CC1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H36BN3O4/c1-18(2,3)26-17(25)24-11-9-16(10-12-24)23-14-15(13-22-8)21-27-19(4,5)20(6,7)28-21/h13-14,16,23H,9-12H2,1-8H3/b15-14+,22-13+
InChIKeyFBKFIIYGNWLTJI-OPLPYYIESA-N
MW393.34 g/mol
LogP3.19
Rot. Bonds4

About 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

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 (PubChem CID 163541426) has the molecular formula C20H36BN3O4 and a molecular weight of 393.34 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-butyl 4-[[(Z)-3-methylimino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]amino]piperidine-1-carboxylate
PubChem CID163541426
Molecular FormulaC20H36BN3O4
Molecular Weight393.34 g/mol
Exact Mass393.28
IUPAC Nametert-butyl 4-[[(Z)-3-methylimino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]amino]piperidine-1-carboxylate
SMILESC/N=C/C(=C\NC1CCN(C(=O)OC(C)(C)C)CC1)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H36BN3O4/c1-18(2,3)26-17(25)24-11-9-16(10-12-24)23-14-15(13-22-8)21-27-19(4,5)20(6,7)28-21/h13-14,16,23H,9-12H2,1-8H3/b15-14+,22-13+
InChIKeyFBKFIIYGNWLTJI-OPLPYYIESA-N
XLogP3.19
TPSA72.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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-[(2,2-dimethylcyclopropyl)methylamino]piperidine-1-carboxylate
CID 103729701
tert-butyl 4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethynyl]piperidine-1-carboxylate
CID 175662928
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 3-[(2,2-dimethylcyclopropyl)methylamino]pyrrolidine-1-carboxylate
CID 103802015
tert-butyl 4-[(1-methylpiperidin-4-yl)amino]piperidine-1-carboxylate
CID 43652189
tert-butyl 4-[(1-methylcyclobutanecarbonyl)amino]piperidine-1-carboxylate
CID 126454930
tert-butyl 4-formylpiperidine-1-carboxylate;methanol
CID 162380340
tert-butyl 4-[[4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]piperidine-1-carboxylate
CID 176731481

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C/C(=C\NC1CCN(C(=O)OC(C)(C)C)CC1)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 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?
The InChIKey is FBKFIIYGNWLTJI-OPLPYYIESA-N. The full InChI is InChI=1S/C20H36BN3O4/c1-18(2,3)26-17(25)24-11-9-16(10-12-24)23-14-15(13-22-8)21-27-19(4,5)20(6,7)28-21/h13-14,16,23H,9-12H2,1-8H3/b15-14+,22-13+.
What are the key properties of 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?
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 has a molecular weight of 393.34 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163541426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).