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

C23H31BF2O5 — CID 153367847

IUPACtert-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
SMILESCOc1c(CB2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc(F)c(F)c1C(=O)OC(C)(C)C
InChIInChI=1S/C23H31BF2O5/c1-21(2,3)29-20(27)17-18(26)14(25)8-12(19(17)28-7)11-24-30-16-10-13-9-15(22(13,4)5)23(16,6)31-24/h8,13,15-16H,9-11H2,1-7H3/t13-,15-,16+,23-/m0/s1
InChIKeyWUTSGNMGOCAHES-YYVJSBQZSA-N
MW436.30 g/mol
LogP4.74
Rot. Bonds4

About 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

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 (PubChem CID 153367847) has the molecular formula C23H31BF2O5 and a molecular weight of 436.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID153367847
Molecular FormulaC23H31BF2O5
Molecular Weight436.30 g/mol
Exact Mass436.22
IUPAC Nametert-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
SMILESCOc1c(CB2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc(F)c(F)c1C(=O)OC(C)(C)C
InChIInChI=1S/C23H31BF2O5/c1-21(2,3)29-20(27)17-18(26)14(25)8-12(19(17)28-7)11-24-30-16-10-13-9-15(22(13,4)5)23(16,6)31-24/h8,13,15-16H,9-11H2,1-7H3/t13-,15-,16+,23-/m0/s1
InChIKeyWUTSGNMGOCAHES-YYVJSBQZSA-N
XLogP4.74
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.30
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoic acid
CID 142704725
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
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
propan-2-yl 4-methoxy-3-[(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)methyl]benzoate
CID 67534798
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
tert-butyl 6-[1-[(2S)-3-hydroxy-2-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate
CID 156683639
tert-butyl 6-[1-(4H-imidazole-5-carbonyl)azetidin-3-yl]oxy-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]benzoate
CID 157352180
tert-butyl 4-[1-amino-2-[[(1R)-2-[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]amino]-2-oxoethyl]-2,3-dichlorobenzoate
CID 156746722
4,4-dimethyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-3-one
CID 149483739
tert-butyl (2S,4S)-4-amino-2-[3-[2-[(2-methylpropan-2-yl)oxycarbonyl]-3-[(2-methylpropan-2-yl)oxycarbonyloxy]-4-[2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]phenoxy]azetidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 156683681
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
1-[6-[(4-methoxyphenyl)methylsulfanyl]-2-methyl-3-[[(2S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methyl]phenyl]ethanone
CID 158229530

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1c(CB2O[C@@H]3C[C@@H]4C[C@@H](C4(C)C)[C@]3(C)O2)cc(F)c(F)c1C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is WUTSGNMGOCAHES-YYVJSBQZSA-N. The full InChI is InChI=1S/C23H31BF2O5/c1-21(2,3)29-20(27)17-18(26)14(25)8-12(19(17)28-7)11-24-30-16-10-13-9-15(22(13,4)5)23(16,6)31-24/h8,13,15-16H,9-11H2,1-7H3/t13-,15-,16+,23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 436.30 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153367847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).