[(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium

C14H26BN2O4+ — CID 145365369

IUPAC[(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium
SMILES[H]/N=C/C(=C\[NH2+]C(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H25BN2O4/c1-12(2,3)19-11(18)17-9-10(8-16)15-20-13(4,5)14(6,7)21-15/h8-9,16H,1-7H3,(H,17,18)/p+1/b10-9+,16-8+
InChIKeyDGMWTCJKYQKEDQ-JTYUCJLDSA-O
MW297.18 g/mol
LogP1.65
Rot. Bonds3

About [(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium

[(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium (PubChem CID 145365369) has the molecular formula C14H26BN2O4+ and a molecular weight of 297.18 g/mol. Its IUPAC name is [(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium.

Molecular Properties

Compound Name[(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium
PubChem CID145365369
Molecular FormulaC14H26BN2O4+
Molecular Weight297.18 g/mol
Exact Mass297.20
IUPAC Name[(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium
SMILES[H]/N=C/C(=C\[NH2+]C(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H25BN2O4/c1-12(2,3)19-11(18)17-9-10(8-16)15-20-13(4,5)14(6,7)21-15/h8-9,16H,1-7H3,(H,17,18)/p+1/b10-9+,16-8+
InChIKeyDGMWTCJKYQKEDQ-JTYUCJLDSA-O
XLogP1.65
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.18
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-1-amine
CID 88602147
1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethane-1,2-diimine
CID 123544225
4-cyclopropyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-1-imine
CID 153334289
(Z)-1,1-difluoro-4-imino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-2-en-2-amine
CID 164572479
tert-butyl [(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl] carbonate
CID 25023111
tert-butyl (E)-2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate
CID 131255472
tert-butyl 2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enoate
CID 130058049
tert-butyl N-[3-(2-carbamimidoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809564
tert-butyl N-[(Z)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hex-3-enyl]carbamate
CID 163711791
5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyrimidine-2-carboxylic acid
CID 170809569
tert-butyl acetate
CID 159704758
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

Frequently Asked Questions

What is the IUPAC name of [(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
The IUPAC name of [(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium (CID 145365369) is [(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium.
What is the SMILES notation for [(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
The canonical SMILES for [(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium is [H]/N=C/C(=C\[NH2+]C(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of [(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
The InChIKey is DGMWTCJKYQKEDQ-JTYUCJLDSA-O. The full InChI is InChI=1S/C14H25BN2O4/c1-12(2,3)19-11(18)17-9-10(8-16)15-20-13(4,5)14(6,7)21-15/h8-9,16H,1-7H3,(H,17,18)/p+1/b10-9+,16-8+.
What are the key properties of [(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium?
[(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium has a molecular weight of 297.18 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-3-imino-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-[(2-methylpropan-2-yl)oxycarbonyl]azanium is sourced from PubChem (CID 145365369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).