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

C28H32BN3O4 — CID 170810621

IUPAC9H-fluoren-9-ylmethyl N-[3-(3-methylimidazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCn1cncc1C=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C28H32BN3O4/c1-27(2)28(3,4)36-29(35-27)19(14-20-16-30-18-32(20)5)15-31-26(33)34-17-25-23-12-8-6-10-21(23)22-11-7-9-13-24(22)25/h6-14,16,18,25H,15,17H2,1-5H3,(H,31,33)
InChIKeySQGPJSAVDLLLFC-UHFFFAOYSA-N
MW485.39 g/mol
LogP4.97
Rot. Bonds6

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

9H-fluoren-9-ylmethyl N-[3-(3-methylimidazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (PubChem CID 170810621) has the molecular formula C28H32BN3O4 and a molecular weight of 485.39 g/mol. Its IUPAC name is 9H-fluoren-9-ylmethyl N-[3-(3-methylimidazol-4-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-methylimidazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
PubChem CID170810621
Molecular FormulaC28H32BN3O4
Molecular Weight485.39 g/mol
Exact Mass485.25
IUPAC Name9H-fluoren-9-ylmethyl N-[3-(3-methylimidazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
SMILESCn1cncc1C=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C28H32BN3O4/c1-27(2)28(3,4)36-29(35-27)19(14-20-16-30-18-32(20)5)15-31-26(33)34-17-25-23-12-8-6-10-21(23)22-11-7-9-13-24(22)25/h6-14,16,18,25H,15,17H2,1-5H3,(H,31,33)
InChIKeySQGPJSAVDLLLFC-UHFFFAOYSA-N
XLogP4.97
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
LogP ≤ 54.97
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

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-(1-methylindazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811406
9H-fluoren-9-ylmethyl N-[3-(1-propan-2-ylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810875
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-(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-(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-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810725
9H-fluoren-9-ylmethyl N-[3-(6-amino-4-methyl-2-pyridinyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810887
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
9H-fluoren-9-ylmethyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]prop-2-enyl]carbamate
CID 170811586
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

Frequently Asked Questions

What is the IUPAC name of 9H-fluoren-9-ylmethyl N-[3-(3-methylimidazol-4-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-methylimidazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate (CID 170810621) is 9H-fluoren-9-ylmethyl N-[3-(3-methylimidazol-4-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-methylimidazol-4-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-methylimidazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is Cn1cncc1C=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 9H-fluoren-9-ylmethyl N-[3-(3-methylimidazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
The InChIKey is SQGPJSAVDLLLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BN3O4/c1-27(2)28(3,4)36-29(35-27)19(14-20-16-30-18-32(20)5)15-31-26(33)34-17-25-23-12-8-6-10-21(23)22-11-7-9-13-24(22)25/h6-14,16,18,25H,15,17H2,1-5H3,(H,31,33).
What are the key properties of 9H-fluoren-9-ylmethyl N-[3-(3-methylimidazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate?
9H-fluoren-9-ylmethyl N-[3-(3-methylimidazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate has a molecular weight of 485.39 g/mol, XLogP of 4.97, 6 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-(3-methylimidazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170810621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).