tert-butyl 5-fluoro-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate

C22H30BFO5 — CID 153470767

IUPACtert-butyl 5-fluoro-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate
SMILESCOc1c(B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc(F)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C22H30BFO5/c1-20(2,3)27-19(25)14-10-13(24)11-15(18(14)26-7)23-28-17-9-12-8-16(21(12,4)5)22(17,6)29-23/h10-12,16-17H,8-9H2,1-7H3/t12-,16-,17?,22-/m0/s1
InChIKeyFIULULFFEODVEB-XKPQGVGMSA-N
MW404.29 g/mol
LogP3.72
Rot. Bonds3

About tert-butyl 5-fluoro-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate

tert-butyl 5-fluoro-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate (PubChem CID 153470767) has the molecular formula C22H30BFO5 and a molecular weight of 404.29 g/mol. Its IUPAC name is tert-butyl 5-fluoro-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate.

Molecular Properties

Compound Nametert-butyl 5-fluoro-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate
PubChem CID153470767
Molecular FormulaC22H30BFO5
Molecular Weight404.29 g/mol
Exact Mass404.22
IUPAC Nametert-butyl 5-fluoro-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate
SMILESCOc1c(B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc(F)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C22H30BFO5/c1-20(2,3)27-19(25)14-10-13(24)11-15(18(14)26-7)23-28-17-9-12-8-16(21(12,4)5)22(17,6)29-23/h10-12,16-17H,8-9H2,1-7H3/t12-,16-,17?,22-/m0/s1
InChIKeyFIULULFFEODVEB-XKPQGVGMSA-N
XLogP3.72
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.29
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 5-fluoro-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate with MolForge

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Related Compounds

tert-butyl 2,6-dimethoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate;[2,4-dimethoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]boronic acid
CID 161491553
tert-butyl 6-(1,3-dioxan-2-yl)-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate
CID 153470764
2-methoxy-3-[(1S,2R,6S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoic acid
CID 138111128
tert-butyl 2,3-difluoro-6-methoxy-5-[[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]benzoate
CID 153367847
4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 20612674
(1R,2R,6S,8R)-4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 91272784
(1S,2S,6S,8S)-4-(2-methoxyphenyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 142649118
tert-butyl 3-[(2R)-5-[(4-ethyl-2,3-dioxopiperazine-1-carbonyl)amino]-5-(2-methyl-1,3-thiazol-4-yl)-4-oxo-2-[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentyl]-5-fluoro-2-methoxybenzoate
CID 159370607
tert-butyl 2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[(2R)-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]benzoate
CID 90277163
tert-butyl 2-methoxy-3-[(2R)-2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclohexanecarbonyl]amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
CID 90218898
tert-butyl 2-methoxy-3-[2-[(4-oxo-4-phenylbutanoyl)amino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]benzoate
CID 140739773
tert-butyl 3-[2-[3-(dimethylsulfamoyl)propanoylamino]-2-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)ethyl]-2-methoxybenzoate
CID 140739657

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-fluoro-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate?
The IUPAC name of tert-butyl 5-fluoro-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate (CID 153470767) is tert-butyl 5-fluoro-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate.
What is the SMILES notation for tert-butyl 5-fluoro-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate?
The canonical SMILES for tert-butyl 5-fluoro-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate is COc1c(B2OC3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc(F)cc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 5-fluoro-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate?
The InChIKey is FIULULFFEODVEB-XKPQGVGMSA-N. The full InChI is InChI=1S/C22H30BFO5/c1-20(2,3)27-19(25)14-10-13(24)11-15(18(14)26-7)23-28-17-9-12-8-16(21(12,4)5)22(17,6)29-23/h10-12,16-17H,8-9H2,1-7H3/t12-,16-,17?,22-/m0/s1.
What are the key properties of tert-butyl 5-fluoro-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate?
tert-butyl 5-fluoro-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate has a molecular weight of 404.29 g/mol, XLogP of 3.72, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-fluoro-2-methoxy-3-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]benzoate is sourced from PubChem (CID 153470767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).