9H-fluoren-9-ylmethyl N-[3-(3-cyano-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C31H30BFN2O4 — CID 170811231

IUPAC9H-fluoren-9-ylmethyl N-[3-(3-cyano-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2cccc(C#N)c2F)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
InChIInChI=1S/C31H30BFN2O4/c1-30(2)31(3,4)39-32(38-30)22(16-20-10-9-11-21(17-34)28(20)33)18-35-29(36)37-19-27-25-14-7-5-12-23(25)24-13-6-8-15-26(24)27/h5-16,27H,18-19H2,1-4H3,(H,35,36)
InChIKeyDXMXXCHCHZVDCD-UHFFFAOYSA-N
MW524.40 g/mol
LogP6.25
Rot. Bonds6

About 9H-fluoren-9-ylmethyl N-[3-(3-cyano-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

9H-fluoren-9-ylmethyl N-[3-(3-cyano-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170811231) has the molecular formula C31H30BFN2O4 and a molecular weight of 524.40 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(3-cyano-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.

Molecular Properties

Compound Name9H-fluoren-9-ylmethyl N-[3-(3-cyano-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170811231
Molecular FormulaC31H30BFN2O4
Molecular Weight524.40 g/mol
Exact Mass524.23
IUPAC Name9H-fluoren-9-ylmethyl N-[3-(3-cyano-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2cccc(C#N)c2F)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
InChIInChI=1S/C31H30BFN2O4/c1-30(2)31(3,4)39-32(38-30)22(16-20-10-9-11-21(17-34)28(20)33)18-35-29(36)37-19-27-25-14-7-5-12-23(25)24-13-6-8-15-26(24)27/h5-16,27H,18-19H2,1-4H3,(H,35,36)
InChIKeyDXMXXCHCHZVDCD-UHFFFAOYSA-N
XLogP6.25
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.40
LogP ≤ 56.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[3-(2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810635
9H-fluoren-9-ylmethyl N-[3-(2,5-difluoro-4-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811554
9H-fluoren-9-ylmethyl N-[3-(4-cyano-3-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811336
9H-fluoren-9-ylmethyl N-[3-(3-cyano-4-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811314
9H-fluoren-9-ylmethyl N-[3-(2,6-difluoro-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810971
9H-fluoren-9-ylmethyl N-[3-[2-(hydroxyiminomethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811316
9H-fluoren-9-ylmethyl N-[3-[2-(bromomethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812127
9H-fluoren-9-ylmethyl N-[3-(2,3-diamino-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811179
2-amino-6-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoic acid
CID 170811641
9H-fluoren-9-ylmethyl N-[3-(4-fluoro-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810819
9H-fluoren-9-ylmethyl N-[3-(2-bromo-5-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170812141
9H-fluoren-9-ylmethyl N-[3-(5-amino-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810908

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(3-cyano-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(3-cyano-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170811231) is 9H-fluoren-9-ylmethyl N-[3-(3-cyano-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate.
What is the SMILES notation for 9H-fluoren-9-ylmethyl N-[3-(3-cyano-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The canonical SMILES for 9H-fluoren-9-ylmethyl N-[3-(3-cyano-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2cccc(C#N)c2F)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-(3-cyano-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is DXMXXCHCHZVDCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30BFN2O4/c1-30(2)31(3,4)39-32(38-30)22(16-20-10-9-11-21(17-34)28(20)33)18-35-29(36)37-19-27-25-14-7-5-12-23(25)24-13-6-8-15-26(24)27/h5-16,27H,18-19H2,1-4H3,(H,35,36).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-(3-cyano-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-(3-cyano-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 524.40 g/mol, XLogP of 6.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[3-(3-cyano-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170811231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).