but-1-ene;ethyl (E)-2-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-1-yl]prop-2-enoate

C21H34BNO4 — CID 177232667

IUPACbut-1-ene;ethyl (E)-2-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-1-yl]prop-2-enoate
SMILESC=CCC.CCOC(=O)/C(C)=C/N1C=CC(B2OC(C)(C)C(C)(C)O2)=CC1
InChIInChI=1S/C17H26BNO4.C4H8/c1-7-21-15(20)13(2)12-19-10-8-14(9-11-19)18-22-16(3,4)17(5,6)23-18;1-3-4-2/h8-10,12H,7,11H2,1-6H3;3H,1,4H2,2H3/b13-12+;
InChIKeyBPSRPMRWWGRAHL-UEIGIMKUSA-N
MW375.32 g/mol
LogP4.42
Rot. Bonds5

About but-1-ene;ethyl (E)-2-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-1-yl]prop-2-enoate

but-1-ene;ethyl (E)-2-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-1-yl]prop-2-enoate (PubChem CID 177232667) has the molecular formula C21H34BNO4 and a molecular weight of 375.32 g/mol. Its IUPAC name is but-1-ene;ethyl (E)-2-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-1-yl]prop-2-enoate.

Molecular Properties

Compound Namebut-1-ene;ethyl (E)-2-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-1-yl]prop-2-enoate
PubChem CID177232667
Molecular FormulaC21H34BNO4
Molecular Weight375.32 g/mol
Exact Mass375.26
IUPAC Namebut-1-ene;ethyl (E)-2-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-1-yl]prop-2-enoate
SMILESC=CCC.CCOC(=O)/C(C)=C/N1C=CC(B2OC(C)(C)C(C)(C)O2)=CC1
InChIInChI=1S/C17H26BNO4.C4H8/c1-7-21-15(20)13(2)12-19-10-8-14(9-11-19)18-22-16(3,4)17(5,6)23-18;1-3-4-2/h8-10,12H,7,11H2,1-6H3;3H,1,4H2,2H3/b13-12+;
InChIKeyBPSRPMRWWGRAHL-UEIGIMKUSA-N
XLogP4.42
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.32
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of but-1-ene;ethyl (E)-2-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-1-yl]prop-2-enoate?
The IUPAC name of but-1-ene;ethyl (E)-2-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-1-yl]prop-2-enoate (CID 177232667) is but-1-ene;ethyl (E)-2-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-1-yl]prop-2-enoate.
What is the SMILES notation for but-1-ene;ethyl (E)-2-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-1-yl]prop-2-enoate?
The canonical SMILES for but-1-ene;ethyl (E)-2-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-1-yl]prop-2-enoate is C=CCC.CCOC(=O)/C(C)=C/N1C=CC(B2OC(C)(C)C(C)(C)O2)=CC1.
What is the InChIKey of but-1-ene;ethyl (E)-2-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-1-yl]prop-2-enoate?
The InChIKey is BPSRPMRWWGRAHL-UEIGIMKUSA-N. The full InChI is InChI=1S/C17H26BNO4.C4H8/c1-7-21-15(20)13(2)12-19-10-8-14(9-11-19)18-22-16(3,4)17(5,6)23-18;1-3-4-2/h8-10,12H,7,11H2,1-6H3;3H,1,4H2,2H3/b13-12+;.
What are the key properties of but-1-ene;ethyl (E)-2-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-1-yl]prop-2-enoate?
but-1-ene;ethyl (E)-2-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-1-yl]prop-2-enoate has a molecular weight of 375.32 g/mol, XLogP of 4.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-ene;ethyl (E)-2-methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-pyridin-1-yl]prop-2-enoate is sourced from PubChem (CID 177232667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).