[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone

C20H27BFNO4 — CID 171112502

IUPAC[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(C(=O)N2CCC(O)C2)cc1
InChIInChI=1S/C20H27BFNO4/c1-13(17(22)21-26-19(2,3)20(4,5)27-21)14-6-8-15(9-7-14)18(25)23-11-10-16(24)12-23/h6-9,16,24H,10-12H2,1-5H3
InChIKeyZKFWIRWRDDPDGZ-UHFFFAOYSA-N
MW375.25 g/mol
LogP3.23
Rot. Bonds3

About [4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone

[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone (PubChem CID 171112502) has the molecular formula C20H27BFNO4 and a molecular weight of 375.25 g/mol. Its IUPAC name is [4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
PubChem CID171112502
Molecular FormulaC20H27BFNO4
Molecular Weight375.25 g/mol
Exact Mass375.20
IUPAC Name[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone
SMILESCC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(C(=O)N2CCC(O)C2)cc1
InChIInChI=1S/C20H27BFNO4/c1-13(17(22)21-26-19(2,3)20(4,5)27-21)14-6-8-15(9-7-14)18(25)23-11-10-16(24)12-23/h6-9,16,24H,10-12H2,1-5H3
InChIKeyZKFWIRWRDDPDGZ-UHFFFAOYSA-N
XLogP3.23
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.25
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The IUPAC name of [4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone (CID 171112502) is [4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone.
What is the SMILES notation for [4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The canonical SMILES for [4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone is CC(=C(F)B1OC(C)(C)C(C)(C)O1)c1ccc(C(=O)N2CCC(O)C2)cc1.
What is the InChIKey of [4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
The InChIKey is ZKFWIRWRDDPDGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BFNO4/c1-13(17(22)21-26-19(2,3)20(4,5)27-21)14-6-8-15(9-7-14)18(25)23-11-10-16(24)12-23/h6-9,16,24H,10-12H2,1-5H3.
What are the key properties of [4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone?
[4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone has a molecular weight of 375.25 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-fluoro-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-en-2-yl]phenyl]-(3-hydroxypyrrolidin-1-yl)methanone is sourced from PubChem (CID 171112502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).