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

C30H36BN3O4 — CID 170810875

IUPAC9H-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
SMILESCC(C)n1cc(C=C(CNC(=O)OCC2c3ccccc3-c3ccccc32)B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C30H36BN3O4/c1-20(2)34-18-21(16-33-34)15-22(31-37-29(3,4)30(5,6)38-31)17-32-28(35)36-19-27-25-13-9-7-11-23(25)24-12-8-10-14-26(24)27/h7-16,18,20,27H,17,19H2,1-6H3,(H,32,35)
InChIKeyVVJVSUHVVQVEKJ-UHFFFAOYSA-N
MW513.45 g/mol
LogP6.02
Rot. Bonds7

About 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

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 (PubChem CID 170810875) has the molecular formula C30H36BN3O4 and a molecular weight of 513.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9H-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
PubChem CID170810875
Molecular FormulaC30H36BN3O4
Molecular Weight513.45 g/mol
Exact Mass513.28
IUPAC Name9H-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
SMILESCC(C)n1cc(C=C(CNC(=O)OCC2c3ccccc3-c3ccccc32)B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C30H36BN3O4/c1-20(2)34-18-21(16-33-34)15-22(31-37-29(3,4)30(5,6)38-31)17-32-28(35)36-19-27-25-13-9-7-11-23(25)24-12-8-10-14-26(24)27/h7-16,18,20,27H,17,19H2,1-6H3,(H,32,35)
InChIKeyVVJVSUHVVQVEKJ-UHFFFAOYSA-N
XLogP6.02
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.45
LogP ≤ 56.02
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-[4-(2-methylpropyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170811455
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-methylimidazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate
CID 170810621
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-[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-(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-(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-[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-[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-[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
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
(E)-3-[4-[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenyl]prop-2-enoic acid
CID 170811713

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1cc(C=C(CNC(=O)OCC2c3ccccc3-c3ccccc32)B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 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?
The InChIKey is VVJVSUHVVQVEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36BN3O4/c1-20(2)34-18-21(16-33-34)15-22(31-37-29(3,4)30(5,6)38-31)17-32-28(35)36-19-27-25-13-9-7-11-23(25)24-12-8-10-14-26(24)27/h7-16,18,20,27H,17,19H2,1-6H3,(H,32,35).
What are the key properties of 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?
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 has a molecular weight of 513.45 g/mol, XLogP of 6.02, 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-(1-propan-2-ylpyrazol-4-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]carbamate is sourced from PubChem (CID 170810875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).