1-[2-cyclopropyl-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperazine

C16H28BFN2O2 — CID 171114008

IUPAC1-[2-cyclopropyl-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperazine
SMILESCC1(C)OB(C(F)=C(CN2CCNCC2)C2CC2)OC1(C)C
InChIInChI=1S/C16H28BFN2O2/c1-15(2)16(3,4)22-17(21-15)14(18)13(12-5-6-12)11-20-9-7-19-8-10-20/h12,19H,5-11H2,1-4H3
InChIKeyNRVGGKYNOMQSQY-UHFFFAOYSA-N
MW310.22 g/mol
LogP2.16
Rot. Bonds4

About 1-[2-cyclopropyl-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperazine

1-[2-cyclopropyl-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperazine (PubChem CID 171114008) has the molecular formula C16H28BFN2O2 and a molecular weight of 310.22 g/mol. Its IUPAC name is 1-[2-cyclopropyl-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[2-cyclopropyl-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperazine
PubChem CID171114008
Molecular FormulaC16H28BFN2O2
Molecular Weight310.22 g/mol
Exact Mass310.22
IUPAC Name1-[2-cyclopropyl-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperazine
SMILESCC1(C)OB(C(F)=C(CN2CCNCC2)C2CC2)OC1(C)C
InChIInChI=1S/C16H28BFN2O2/c1-15(2)16(3,4)22-17(21-15)14(18)13(12-5-6-12)11-20-9-7-19-8-10-20/h12,19H,5-11H2,1-4H3
InChIKeyNRVGGKYNOMQSQY-UHFFFAOYSA-N
XLogP2.16
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 52.16
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 1-[2-cyclopropyl-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperazine?
The IUPAC name of 1-[2-cyclopropyl-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperazine (CID 171114008) is 1-[2-cyclopropyl-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperazine.
What is the SMILES notation for 1-[2-cyclopropyl-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperazine?
The canonical SMILES for 1-[2-cyclopropyl-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperazine is CC1(C)OB(C(F)=C(CN2CCNCC2)C2CC2)OC1(C)C.
What is the InChIKey of 1-[2-cyclopropyl-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperazine?
The InChIKey is NRVGGKYNOMQSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BFN2O2/c1-15(2)16(3,4)22-17(21-15)14(18)13(12-5-6-12)11-20-9-7-19-8-10-20/h12,19H,5-11H2,1-4H3.
What are the key properties of 1-[2-cyclopropyl-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperazine?
1-[2-cyclopropyl-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperazine has a molecular weight of 310.22 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopropyl-3-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]piperazine is sourced from PubChem (CID 171114008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).