tert-butyl N-[3-(2-carbamimidoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C21H32BN3O4 — CID 170809564

IUPACtert-butyl N-[3-(2-carbamimidoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILES[H]/N=C(\N)c1ccccc1C=C(CNC(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H32BN3O4/c1-19(2,3)27-18(26)25-13-15(22-28-20(4,5)21(6,7)29-22)12-14-10-8-9-11-16(14)17(23)24/h8-12H,13H2,1-7H3,(H3,23,24)(H,25,26)
InChIKeyCFKZABRPGWVXHH-UHFFFAOYSA-N
MW401.32 g/mol
LogP3.51
Rot. Bonds5

About tert-butyl N-[3-(2-carbamimidoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

tert-butyl N-[3-(2-carbamimidoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170809564) has the molecular formula C21H32BN3O4 and a molecular weight of 401.32 g/mol. Its IUPAC name is tert-butyl N-[3-(2-carbamimidoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(2-carbamimidoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170809564
Molecular FormulaC21H32BN3O4
Molecular Weight401.32 g/mol
Exact Mass401.25
IUPAC Nametert-butyl N-[3-(2-carbamimidoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILES[H]/N=C(\N)c1ccccc1C=C(CNC(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H32BN3O4/c1-19(2,3)27-18(26)25-13-15(22-28-20(4,5)21(6,7)29-22)12-14-10-8-9-11-16(14)17(23)24/h8-12H,13H2,1-7H3,(H3,23,24)(H,25,26)
InChIKeyCFKZABRPGWVXHH-UHFFFAOYSA-N
XLogP3.51
TPSA106.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.32
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[3-(2-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810481
tert-butyl N-[3-(3-amino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809329
tert-butyl N-[3-(3-amino-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809380
tert-butyl N-[3-[2-(methylaminomethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809623
tert-butyl N-[3-(2-piperidin-1-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810294
tert-butyl N-[3-(4-methylnaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810198
tert-butyl N-[3-(3-chloro-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809134
2-methoxy-6-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170810138
tert-butyl N-[3-phenanthren-9-yl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810457
tert-butyl N-[3-(2-amino-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809290
3-amino-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170809998
tert-butyl N-[3-(2,6-dimethyl-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809321

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(2-carbamimidoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(2-carbamimidoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170809564) is tert-butyl N-[3-(2-carbamimidoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(2-carbamimidoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(2-carbamimidoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is [H]/N=C(\N)c1ccccc1C=C(CNC(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[3-(2-carbamimidoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is CFKZABRPGWVXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BN3O4/c1-19(2,3)27-18(26)25-13-15(22-28-20(4,5)21(6,7)29-22)12-14-10-8-9-11-16(14)17(23)24/h8-12H,13H2,1-7H3,(H3,23,24)(H,25,26).
What are the key properties of tert-butyl N-[3-(2-carbamimidoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
tert-butyl N-[3-(2-carbamimidoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 401.32 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(2-carbamimidoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170809564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).