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

C33H34BNO5 — CID 170811396

IUPAC9H-fluoren-9-ylmethyl N-[3-(3-oxo-1,2-dihydroinden-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2ccc3c(c2)C(=O)CC3)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
InChIInChI=1S/C33H34BNO5/c1-32(2)33(3,4)40-34(39-32)23(17-21-13-14-22-15-16-30(36)28(22)18-21)19-35-31(37)38-20-29-26-11-7-5-9-24(26)25-10-6-8-12-27(25)29/h5-14,17-18,29H,15-16,19-20H2,1-4H3,(H,35,37)
InChIKeyJCRINSIOZPNNBK-UHFFFAOYSA-N
MW535.45 g/mol
LogP6.37
Rot. Bonds6

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

9H-fluoren-9-ylmethyl N-[3-(3-oxo-1,2-dihydroinden-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170811396) has the molecular formula C33H34BNO5 and a molecular weight of 535.45 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(3-oxo-1,2-dihydroinden-5-yl)-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-oxo-1,2-dihydroinden-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170811396
Molecular FormulaC33H34BNO5
Molecular Weight535.45 g/mol
Exact Mass535.25
IUPAC Name9H-fluoren-9-ylmethyl N-[3-(3-oxo-1,2-dihydroinden-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCC1(C)OB(C(=Cc2ccc3c(c2)C(=O)CC3)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C
InChIInChI=1S/C33H34BNO5/c1-32(2)33(3,4)40-34(39-32)23(17-21-13-14-22-15-16-30(36)28(22)18-21)19-35-31(37)38-20-29-26-11-7-5-9-24(26)25-10-6-8-12-27(25)29/h5-14,17-18,29H,15-16,19-20H2,1-4H3,(H,35,37)
InChIKeyJCRINSIOZPNNBK-UHFFFAOYSA-N
XLogP6.37
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.45
LogP ≤ 56.37
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-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810738
9H-fluoren-9-ylmethyl N-[3-(1,3-dioxo-2-benzofuran-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811846
9H-fluoren-9-ylmethyl N-[3-(3,4-diaminophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810894
9H-fluoren-9-ylmethyl N-[3-(3,5-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810792
9H-fluoren-9-ylmethyl N-[3-(4-chloro-3-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810740
9H-fluoren-9-ylmethyl N-[3-(3-piperidin-1-ylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811925
9H-fluoren-9-ylmethyl N-[3-[3-(1,3-dioxolan-2-yl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811832
9H-fluoren-9-ylmethyl N-[3-(3-chloro-5-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810812
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-methyl-4-(trifluoromethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811661
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-(4-oxochromen-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811829

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(3-oxo-1,2-dihydroinden-5-yl)-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-oxo-1,2-dihydroinden-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170811396) is 9H-fluoren-9-ylmethyl N-[3-(3-oxo-1,2-dihydroinden-5-yl)-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-oxo-1,2-dihydroinden-5-yl)-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-oxo-1,2-dihydroinden-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is CC1(C)OB(C(=Cc2ccc3c(c2)C(=O)CC3)CNC(=O)OCC2c3ccccc3-c3ccccc32)OC1(C)C.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-(3-oxo-1,2-dihydroinden-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is JCRINSIOZPNNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34BNO5/c1-32(2)33(3,4)40-34(39-32)23(17-21-13-14-22-15-16-30(36)28(22)18-21)19-35-31(37)38-20-29-26-11-7-5-9-24(26)25-10-6-8-12-27(25)29/h5-14,17-18,29H,15-16,19-20H2,1-4H3,(H,35,37).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-(3-oxo-1,2-dihydroinden-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-(3-oxo-1,2-dihydroinden-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 535.45 g/mol, XLogP of 6.37, 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-oxo-1,2-dihydroinden-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170811396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).