9H-fluoren-9-ylmethyl N-[3-(5-chloro-6-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

C30H32BClN2O5 — CID 170811306

IUPAC9H-fluoren-9-ylmethyl N-[3-(5-chloro-6-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCOc1ncc(C=C(CNC(=O)OCC2c3ccccc3-c3ccccc32)B2OC(C)(C)C(C)(C)O2)cc1Cl
InChIInChI=1S/C30H32BClN2O5/c1-29(2)30(3,4)39-31(38-29)20(14-19-15-26(32)27(36-5)33-16-19)17-34-28(35)37-18-25-23-12-8-6-10-21(23)22-11-7-9-13-24(22)25/h6-16,25H,17-18H2,1-5H3,(H,34,35)
InChIKeyHHXCPPLBFSSWCZ-UHFFFAOYSA-N
MW546.86 g/mol
LogP6.30
Rot. Bonds7

About 9H-fluoren-9-ylmethyl N-[3-(5-chloro-6-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate

9H-fluoren-9-ylmethyl N-[3-(5-chloro-6-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170811306) has the molecular formula C30H32BClN2O5 and a molecular weight of 546.86 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(5-chloro-6-methoxy-3-pyridinyl)-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-6-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170811306
Molecular FormulaC30H32BClN2O5
Molecular Weight546.86 g/mol
Exact Mass546.21
IUPAC Name9H-fluoren-9-ylmethyl N-[3-(5-chloro-6-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCOc1ncc(C=C(CNC(=O)OCC2c3ccccc3-c3ccccc32)B2OC(C)(C)C(C)(C)O2)cc1Cl
InChIInChI=1S/C30H32BClN2O5/c1-29(2)30(3,4)39-31(38-29)20(14-19-15-26(32)27(36-5)33-16-19)17-34-28(35)37-18-25-23-12-8-6-10-21(23)22-11-7-9-13-24(22)25/h6-16,25H,17-18H2,1-5H3,(H,34,35)
InChIKeyHHXCPPLBFSSWCZ-UHFFFAOYSA-N
XLogP6.30
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.86
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

9H-fluoren-9-ylmethyl N-[3-(3,5-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-(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-(5-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811002
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-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(2,4,5-trichlorophenyl)prop-2-enyl]carbamate
CID 170811025
9H-fluoren-9-ylmethyl N-[3-(5-amino-6-methoxy-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811209
5-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]pyridine-3-carboxylic acid
CID 170811295
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-(4-amino-2-chloropyrimidin-5-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811011
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
9H-fluoren-9-ylmethyl N-[3-(3-methoxy-5-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811146
9H-fluoren-9-ylmethyl N-[3-(2-chloro-5-cyano-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811180

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(5-chloro-6-methoxy-3-pyridinyl)-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-6-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170811306) is 9H-fluoren-9-ylmethyl N-[3-(5-chloro-6-methoxy-3-pyridinyl)-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-6-methoxy-3-pyridinyl)-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-6-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is COc1ncc(C=C(CNC(=O)OCC2c3ccccc3-c3ccccc32)B2OC(C)(C)C(C)(C)O2)cc1Cl.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-(5-chloro-6-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is HHXCPPLBFSSWCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32BClN2O5/c1-29(2)30(3,4)39-31(38-29)20(14-19-15-26(32)27(36-5)33-16-19)17-34-28(35)37-18-25-23-12-8-6-10-21(23)22-11-7-9-13-24(22)25/h6-16,25H,17-18H2,1-5H3,(H,34,35).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-(5-chloro-6-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-(5-chloro-6-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 546.86 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9H-fluoren-9-ylmethyl N-[3-(5-chloro-6-methoxy-3-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170811306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).