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

C20H30BClN2O5 — CID 170809680

IUPACtert-butyl N-[3-(5-chloro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCOc1ncc(Cl)cc1C=C(CNC(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H30BClN2O5/c1-18(2,3)27-17(25)24-11-14(21-28-19(4,5)20(6,7)29-21)9-13-10-15(22)12-23-16(13)26-8/h9-10,12H,11H2,1-8H3,(H,24,25)
InChIKeyPGMZTFQMRYKNKV-UHFFFAOYSA-N
MW424.73 g/mol
LogP4.28
Rot. Bonds5

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

tert-butyl N-[3-(5-chloro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170809680) has the molecular formula C20H30BClN2O5 and a molecular weight of 424.73 g/mol. Its IUPAC name is tert-butyl N-[3-(5-chloro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(5-chloro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170809680
Molecular FormulaC20H30BClN2O5
Molecular Weight424.73 g/mol
Exact Mass424.19
IUPAC Nametert-butyl N-[3-(5-chloro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCOc1ncc(Cl)cc1C=C(CNC(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C20H30BClN2O5/c1-18(2,3)27-17(25)24-11-14(21-28-19(4,5)20(6,7)29-21)9-13-10-15(22)12-23-16(13)26-8/h9-10,12H,11H2,1-8H3,(H,24,25)
InChIKeyPGMZTFQMRYKNKV-UHFFFAOYSA-N
XLogP4.28
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.73
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(4-amino-6-chloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809224
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,3,5-trichlorophenyl)prop-2-enyl]carbamate
CID 170809398
tert-butyl N-[3-(5-chloro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809053
tert-butyl N-[3-(5-chloro-3-fluoro-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809539
tert-butyl N-[3-(5-chloro-2-hydroxy-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809475
tert-butyl N-[3-(3,5-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809163
tert-butyl N-[3-(4-formyl-2,5-dimethoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810357
tert-butyl N-[3-(4-chloro-2,6-dimethylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809414
tert-butyl N-[3-(5-hydroxypyrimidin-2-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809051
2-[5-chloro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenoxy]acetic acid
CID 170810348
tert-butyl N-[3-(6-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809362
tert-butyl N-[3-(2-fluoropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170809029

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(5-chloro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of tert-butyl N-[3-(5-chloro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170809680) is tert-butyl N-[3-(5-chloro-2-methoxy-3-pyridinyl)-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-(5-chloro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(5-chloro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is COc1ncc(Cl)cc1C=C(CNC(=O)OC(C)(C)C)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl N-[3-(5-chloro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is PGMZTFQMRYKNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BClN2O5/c1-18(2,3)27-17(25)24-11-14(21-28-19(4,5)20(6,7)29-21)9-13-10-15(22)12-23-16(13)26-8/h9-10,12H,11H2,1-8H3,(H,24,25).
What are the key properties of tert-butyl N-[3-(5-chloro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
tert-butyl N-[3-(5-chloro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 424.73 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(5-chloro-2-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170809680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).