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

C29H42BFO8 — CID 90274835

IUPACtert-butyl 6-fluoro-3-[(2R)-2-methoxy-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
SMILESCO[C@@H](Cc1ccc(F)c(C(=O)OC(C)(C)C)c1OC(=O)OC(C)(C)C)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C29H42BFO8/c1-26(2,3)36-24(32)22-18(31)12-11-16(23(22)35-25(33)37-27(4,5)6)13-21(34-10)30-38-20-15-17-14-19(28(17,7)8)29(20,9)39-30/h11-12,17,19-21H,13-15H2,1-10H3/t17-,19-,20?,21-,29-/m0/s1
InChIKeyKDTWFNCKWWHRDP-ULQMAQNSSA-N
MW548.46 g/mol
LogP5.92
Rot. Bonds6

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

tert-butyl 6-fluoro-3-[(2R)-2-methoxy-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate (PubChem CID 90274835) has the molecular formula C29H42BFO8 and a molecular weight of 548.46 g/mol. Its IUPAC name is tert-butyl 6-fluoro-3-[(2R)-2-methoxy-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate.

Molecular Properties

Compound Nametert-butyl 6-fluoro-3-[(2R)-2-methoxy-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
PubChem CID90274835
Molecular FormulaC29H42BFO8
Molecular Weight548.46 g/mol
Exact Mass548.30
IUPAC Nametert-butyl 6-fluoro-3-[(2R)-2-methoxy-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate
SMILESCO[C@@H](Cc1ccc(F)c(C(=O)OC(C)(C)C)c1OC(=O)OC(C)(C)C)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C29H42BFO8/c1-26(2,3)36-24(32)22-18(31)12-11-16(23(22)35-25(33)37-27(4,5)6)13-21(34-10)30-38-20-15-17-14-19(28(17,7)8)29(20,9)39-30/h11-12,17,19-21H,13-15H2,1-10H3/t17-,19-,20?,21-,29-/m0/s1
InChIKeyKDTWFNCKWWHRDP-ULQMAQNSSA-N
XLogP5.92
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.46
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-fluoro-3-[(2R)-2-methoxy-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
The IUPAC name of tert-butyl 6-fluoro-3-[(2R)-2-methoxy-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate (CID 90274835) is tert-butyl 6-fluoro-3-[(2R)-2-methoxy-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate.
What is the SMILES notation for tert-butyl 6-fluoro-3-[(2R)-2-methoxy-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
The canonical SMILES for tert-butyl 6-fluoro-3-[(2R)-2-methoxy-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate is CO[C@@H](Cc1ccc(F)c(C(=O)OC(C)(C)C)c1OC(=O)OC(C)(C)C)B1OC2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of tert-butyl 6-fluoro-3-[(2R)-2-methoxy-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
The InChIKey is KDTWFNCKWWHRDP-ULQMAQNSSA-N. The full InChI is InChI=1S/C29H42BFO8/c1-26(2,3)36-24(32)22-18(31)12-11-16(23(22)35-25(33)37-27(4,5)6)13-21(34-10)30-38-20-15-17-14-19(28(17,7)8)29(20,9)39-30/h11-12,17,19-21H,13-15H2,1-10H3/t17-,19-,20?,21-,29-/m0/s1.
What are the key properties of tert-butyl 6-fluoro-3-[(2R)-2-methoxy-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate?
tert-butyl 6-fluoro-3-[(2R)-2-methoxy-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate has a molecular weight of 548.46 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-fluoro-3-[(2R)-2-methoxy-2-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethyl]-2-[(2-methylpropan-2-yl)oxycarbonyloxy]benzoate is sourced from PubChem (CID 90274835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).