trans-(1S,2S)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylic acid

C16H20BFO4 — CID 162342738

IUPACtrans-(1S,2S)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)OB(c2ccc([C@H]3C[C@@H]3C(=O)O)cc2F)OC1(C)C
InChIInChI=1S/C16H20BFO4/c1-15(2)16(3,4)22-17(21-15)12-6-5-9(7-13(12)18)10-8-11(10)14(19)20/h5-7,10-11H,8H2,1-4H3,(H,19,20)/t10-,11+/m1/s1
InChIKeyHKQQOPNEQZHINJ-MNOVXSKESA-N
MW306.14 g/mol
LogP2.31
Rot. Bonds3

About trans-(1S,2S)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylic acid (PubChem CID 162342738) has the molecular formula C16H20BFO4 and a molecular weight of 306.14 g/mol. Its IUPAC name is trans-(1S,2S)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylic acid
PubChem CID162342738
Molecular FormulaC16H20BFO4
Molecular Weight306.14 g/mol
Exact Mass306.14
IUPAC Nametrans-(1S,2S)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylic acid
SMILESCC1(C)OB(c2ccc([C@H]3C[C@@H]3C(=O)O)cc2F)OC1(C)C
InChIInChI=1S/C16H20BFO4/c1-15(2)16(3,4)22-17(21-15)12-6-5-9(7-13(12)18)10-8-11(10)14(19)20/h5-7,10-11H,8H2,1-4H3,(H,19,20)/t10-,11+/m1/s1
InChIKeyHKQQOPNEQZHINJ-MNOVXSKESA-N
XLogP2.31
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.14
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 trans-(1S,2S)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylic acid (CID 162342738) is trans-(1S,2S)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylic acid is CC1(C)OB(c2ccc([C@H]3C[C@@H]3C(=O)O)cc2F)OC1(C)C.
What is the InChIKey of trans-(1S,2S)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is HKQQOPNEQZHINJ-MNOVXSKESA-N. The full InChI is InChI=1S/C16H20BFO4/c1-15(2)16(3,4)22-17(21-15)12-6-5-9(7-13(12)18)10-8-11(10)14(19)20/h5-7,10-11H,8H2,1-4H3,(H,19,20)/t10-,11+/m1/s1.
What are the key properties of trans-(1S,2S)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 306.14 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 162342738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).