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

C21H33BN2O4 — CID 170809329

IUPACtert-butyl N-[3-(3-amino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCc1c(N)cccc1C=C(CNC(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H33BN2O4/c1-14-15(10-9-11-17(14)23)12-16(13-24-18(25)26-19(2,3)4)22-27-20(5,6)21(7,8)28-22/h9-12H,13,23H2,1-8H3,(H,24,25)
InChIKeyZWRRBTIATWZCRT-UHFFFAOYSA-N
MW388.32 g/mol
LogP4.12
Rot. Bonds4

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

tert-butyl N-[3-(3-amino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170809329) has the molecular formula C21H33BN2O4 and a molecular weight of 388.32 g/mol. Its IUPAC name is tert-butyl N-[3-(3-amino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(3-amino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170809329
Molecular FormulaC21H33BN2O4
Molecular Weight388.32 g/mol
Exact Mass388.25
IUPAC Nametert-butyl N-[3-(3-amino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCc1c(N)cccc1C=C(CNC(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C21H33BN2O4/c1-14-15(10-9-11-17(14)23)12-16(13-24-18(25)26-19(2,3)4)22-27-20(5,6)21(7,8)28-22/h9-12H,13,23H2,1-8H3,(H,24,25)
InChIKeyZWRRBTIATWZCRT-UHFFFAOYSA-N
XLogP4.12
TPSA82.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.32
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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-(3-chloro-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809134
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
tert-butyl N-[3-(2-bromophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810481
2-methyl-3-[3-(methylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]aniline
CID 170814216
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-(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-(2,5-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809143
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
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-[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-(1H-indol-7-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809745

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(3-amino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of 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) is tert-butyl N-[3-(3-amino-2-methylphenyl)-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-(3-amino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(3-amino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is Cc1c(N)cccc1C=C(CNC(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[3-(3-amino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is ZWRRBTIATWZCRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BN2O4/c1-14-15(10-9-11-17(14)23)12-16(13-24-18(25)26-19(2,3)4)22-27-20(5,6)21(7,8)28-22/h9-12H,13,23H2,1-8H3,(H,24,25).
What are the key properties of tert-butyl N-[3-(3-amino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
tert-butyl N-[3-(3-amino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 388.32 g/mol, XLogP of 4.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(3-amino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170809329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).