tert-butyl 4-[[2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidine-1-carboxylate

C24H35BFNO5 — CID 164719700

IUPACtert-butyl 4-[[2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidine-1-carboxylate
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1C=C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H35BFNO5/c1-22(2,3)30-21(28)27-11-9-16(10-12-27)13-18-19(26)14-17(15-20(18)29-8)25-31-23(4,5)24(6,7)32-25/h13-15H,9-12H2,1-8H3
InChIKeyRXDMWUHKNSANIA-UHFFFAOYSA-N
MW447.36 g/mol
LogP4.55
Rot. Bonds3

About tert-butyl 4-[[2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidine-1-carboxylate

tert-butyl 4-[[2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidine-1-carboxylate (PubChem CID 164719700) has the molecular formula C24H35BFNO5 and a molecular weight of 447.36 g/mol. Its IUPAC name is tert-butyl 4-[[2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidine-1-carboxylate
PubChem CID164719700
Molecular FormulaC24H35BFNO5
Molecular Weight447.36 g/mol
Exact Mass447.26
IUPAC Nametert-butyl 4-[[2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidine-1-carboxylate
SMILESCOc1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1C=C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C24H35BFNO5/c1-22(2,3)30-21(28)27-11-9-16(10-12-27)13-18-19(26)14-17(15-20(18)29-8)25-31-23(4,5)24(6,7)32-25/h13-15H,9-12H2,1-8H3
InChIKeyRXDMWUHKNSANIA-UHFFFAOYSA-N
XLogP4.55
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.36
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[[2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[5-fluoro-2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166461747
2-[3-fluoro-5-methoxy-4-(2-methoxyethenyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 167697714
tert-butyl 4-[[2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 131745068
tert-butyl 4-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]piperidine-1-carboxylate
CID 155295136
tert-butyl 4-[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166461383
tert-butyl 4-[4-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzotriazol-2-yl]piperidine-1-carboxylate
CID 170593988
tert-butyl 2-[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-7-azaspiro[3.5]nonane-7-carboxylate
CID 171070870
tert-butyl 4-[[3-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]oxy]phenyl]methylidene]piperidine-1-carboxylate
CID 66875728
tert-butyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 53302321
tert-butyl 6-[[2,6-difluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 66837541
tert-butyl 3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]azetidine-1-carboxylate
CID 164578951
tert-butyl 4-fluoro-4-[8-fluoro-4-oxo-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-quinazolin-2-yl]piperidine-1-carboxylate
CID 153382060

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidine-1-carboxylate (CID 164719700) is tert-butyl 4-[[2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidine-1-carboxylate is COc1cc(B2OC(C)(C)C(C)(C)O2)cc(F)c1C=C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidine-1-carboxylate?
The InChIKey is RXDMWUHKNSANIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35BFNO5/c1-22(2,3)30-21(28)27-11-9-16(10-12-27)13-18-19(26)14-17(15-20(18)29-8)25-31-23(4,5)24(6,7)32-25/h13-15H,9-12H2,1-8H3.
What are the key properties of tert-butyl 4-[[2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidine-1-carboxylate?
tert-butyl 4-[[2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidine-1-carboxylate has a molecular weight of 447.36 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-fluoro-6-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylidene]piperidine-1-carboxylate is sourced from PubChem (CID 164719700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).