methyl 2-amino-4-chloro-5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate

C25H30BClN2O6 — CID 170813850

IUPACmethyl 2-amino-4-chloro-5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1cc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)c(Cl)cc1N
InChIInChI=1S/C25H30BClN2O6/c1-24(2)25(3,4)35-26(34-24)18(14-29-23(31)33-15-16-9-7-6-8-10-16)11-17-12-19(22(30)32-5)21(28)13-20(17)27/h6-13H,14-15,28H2,1-5H3,(H,29,31)
InChIKeyCQXRRTTUTHUDOG-UHFFFAOYSA-N
MW500.79 g/mol
LogP4.65
Rot. Bonds7

About methyl 2-amino-4-chloro-5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate

methyl 2-amino-4-chloro-5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate (PubChem CID 170813850) has the molecular formula C25H30BClN2O6 and a molecular weight of 500.79 g/mol. Its IUPAC name is methyl 2-amino-4-chloro-5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-4-chloro-5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
PubChem CID170813850
Molecular FormulaC25H30BClN2O6
Molecular Weight500.79 g/mol
Exact Mass500.19
IUPAC Namemethyl 2-amino-4-chloro-5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
SMILESCOC(=O)c1cc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)c(Cl)cc1N
InChIInChI=1S/C25H30BClN2O6/c1-24(2)25(3,4)35-26(34-24)18(14-29-23(31)33-15-16-9-7-6-8-10-16)11-17-12-19(22(30)32-5)21(28)13-20(17)27/h6-13H,14-15,28H2,1-5H3,(H,29,31)
InChIKeyCQXRRTTUTHUDOG-UHFFFAOYSA-N
XLogP4.65
TPSA109.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.79
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170813257
benzyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,5-trifluorophenyl)prop-2-enyl]carbamate
CID 170812658
benzyl N-[3-(2-chloro-3-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812456
benzyl N-[3-(2-acetylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812793
benzyl N-[3-(4-amino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812574
benzyl N-[3-(2-benzoylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813706
benzyl N-[3-(2-chloroquinolin-3-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813499
benzyl N-[3-(2,4-dichloropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812526
benzyl N-[3-(5-amino-1-methylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812360
4-fluoro-3-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170813099
benzyl N-[3-(5-bromo-2-chloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170813792
benzyl N-[3-(5-amino-1H-pyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812260

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-4-chloro-5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate?
The IUPAC name of methyl 2-amino-4-chloro-5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate (CID 170813850) is methyl 2-amino-4-chloro-5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate.
What is the SMILES notation for methyl 2-amino-4-chloro-5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate?
The canonical SMILES for methyl 2-amino-4-chloro-5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate is COC(=O)c1cc(C=C(CNC(=O)OCc2ccccc2)B2OC(C)(C)C(C)(C)O2)c(Cl)cc1N.
What is the InChIKey of methyl 2-amino-4-chloro-5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate?
The InChIKey is CQXRRTTUTHUDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BClN2O6/c1-24(2)25(3,4)35-26(34-24)18(14-29-23(31)33-15-16-9-7-6-8-10-16)11-17-12-19(22(30)32-5)21(28)13-20(17)27/h6-13H,14-15,28H2,1-5H3,(H,29,31).
What are the key properties of methyl 2-amino-4-chloro-5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate?
methyl 2-amino-4-chloro-5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate has a molecular weight of 500.79 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-chloro-5-[3-(phenylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate is sourced from PubChem (CID 170813850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).