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

C31H33BClNO5 — CID 170811103

IUPAC9H-fluoren-9-ylmethyl N-[3-(5-chloro-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCOc1ccc(Cl)cc1C=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C31H33BClNO5/c1-30(2)31(3,4)39-32(38-30)21(16-20-17-22(33)14-15-28(20)36-5)18-34-29(35)37-19-27-25-12-8-6-10-23(25)24-11-7-9-13-26(24)27/h6-17,27H,18-19H2,1-5H3,(H,34,35)
InChIKeyLAPBBCCGKPVTOY-UHFFFAOYSA-N
MW545.87 g/mol
LogP6.90
Rot. Bonds7

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

9H-fluoren-9-ylmethyl N-[3-(5-chloro-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170811103) has the molecular formula C31H33BClNO5 and a molecular weight of 545.87 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170811103
Molecular FormulaC31H33BClNO5
Molecular Weight545.87 g/mol
Exact Mass545.21
IUPAC Name9H-fluoren-9-ylmethyl N-[3-(5-chloro-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCOc1ccc(Cl)cc1C=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C31H33BClNO5/c1-30(2)31(3,4)39-32(38-30)21(16-20-17-22(33)14-15-28(20)36-5)18-34-29(35)37-19-27-25-12-8-6-10-23(25)24-11-7-9-13-26(24)27/h6-17,27H,18-19H2,1-5H3,(H,34,35)
InChIKeyLAPBBCCGKPVTOY-UHFFFAOYSA-N
XLogP6.90
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.87
LogP ≤ 56.90
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-(4-chloro-2-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811096
9H-fluoren-9-ylmethyl N-[3-(5-chloro-3-fluoro-2-hydroxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811168
9H-fluoren-9-ylmethyl N-[3-(4-methoxynaphthalen-1-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811908
9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,5-trichlorophenyl)prop-2-enyl]carbamate
CID 170811025
4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-3-methoxybenzoic acid
CID 170811755
9H-fluoren-9-ylmethyl N-[3-(2-methoxy-4-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811145
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-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,5-trimethylphenyl)prop-2-enyl]carbamate
CID 170811050
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-(5-amino-2-fluorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810908
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-(2,5-difluoro-4-formylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811554

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170811103) is 9H-fluoren-9-ylmethyl N-[3-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-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-(5-chloro-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is COc1ccc(Cl)cc1C=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-(5-chloro-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is LAPBBCCGKPVTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33BClNO5/c1-30(2)31(3,4)39-32(38-30)21(16-20-17-22(33)14-15-28(20)36-5)18-34-29(35)37-19-27-25-12-8-6-10-23(25)24-11-7-9-13-26(24)27/h6-17,27H,18-19H2,1-5H3,(H,34,35).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-(5-chloro-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-(5-chloro-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 545.87 g/mol, XLogP of 6.90, 7 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-(5-chloro-2-methoxyphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170811103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).