4-O-tert-butyl 5-O-methyl (5R,8S)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-4-azatricyclo[3.3.0.02,8]octane-4,5-dicarboxylate

C27H42BNO6 — CID 174137071

IUPAC4-O-tert-butyl 5-O-methyl (5R,8S)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-4-azatricyclo[3.3.0.02,8]octane-4,5-dicarboxylate
SMILESCOC(=O)[C@]12CC[C@H]3C(CN1C(=O)OC(C)(C)C)C32CCCB1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C27H42BNO6/c1-23(2,3)33-22(31)29-15-18-17-9-11-27(29,21(30)32-7)26(17,18)10-8-12-28-34-20-14-16-13-19(24(16,4)5)25(20,6)35-28/h16-20H,8-15H2,1-7H3/t16-,17-,18?,19-,20+,25-,26?,27-/m0/s1
InChIKeySLYYWKCLNFQPMZ-AUZYRZGDSA-N
MW487.45 g/mol
LogP4.68
Rot. Bonds5

About 4-O-tert-butyl 5-O-methyl (5R,8S)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-4-azatricyclo[3.3.0.02,8]octane-4,5-dicarboxylate

4-O-tert-butyl 5-O-methyl (5R,8S)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-4-azatricyclo[3.3.0.02,8]octane-4,5-dicarboxylate (PubChem CID 174137071) has the molecular formula C27H42BNO6 and a molecular weight of 487.45 g/mol. Its IUPAC name is 4-O-tert-butyl 5-O-methyl (5R,8S)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-4-azatricyclo[3.3.0.02,8]octane-4,5-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 5-O-methyl (5R,8S)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-4-azatricyclo[3.3.0.02,8]octane-4,5-dicarboxylate
PubChem CID174137071
Molecular FormulaC27H42BNO6
Molecular Weight487.45 g/mol
Exact Mass487.31
IUPAC Name4-O-tert-butyl 5-O-methyl (5R,8S)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-4-azatricyclo[3.3.0.02,8]octane-4,5-dicarboxylate
SMILESCOC(=O)[C@]12CC[C@H]3C(CN1C(=O)OC(C)(C)C)C32CCCB1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1
InChIInChI=1S/C27H42BNO6/c1-23(2,3)33-22(31)29-15-18-17-9-11-27(29,21(30)32-7)26(17,18)10-8-12-28-34-20-14-16-13-19(24(16,4)5)25(20,6)35-28/h16-20H,8-15H2,1-7H3/t16-,17-,18?,19-,20+,25-,26?,27-/m0/s1
InChIKeySLYYWKCLNFQPMZ-AUZYRZGDSA-N
XLogP4.68
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-O-tert-butyl 5-O-methyl (5R,8S)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-4-azatricyclo[3.3.0.02,8]octane-4,5-dicarboxylate with MolForge

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Related Compounds

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
(2S,3R)-3-methyl-3-[3-[(1R,2R,6S,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]pyrrolidine-2-carboxylic acid
CID 155793077
4-[(2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-ol
CID 143786473
(2S,6R)-4-(5-bromopentyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 145107297
1-O-tert-butyl 2-O-methyl (2S,3S,4R)-4-methoxy-2,3-dimethyl-3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propyl]pyrrolidine-1,2-dicarboxylate
CID 155793127
tert-butyl (2S)-2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine-1-carboxylate
CID 11002575
(1S,2S,8S)-4-(3-chloropropyl)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 134978967
(3aS,4S,6aR)-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-1,2,3,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid
CID 174106402
(1S,2S,6R,8S)-4-hexyl-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 11357526
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
(3aS,4S,6aR)-1-ethyl-3a-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-4,5-dicarboxylic acid
CID 174106392
2-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 91667190

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 5-O-methyl (5R,8S)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-4-azatricyclo[3.3.0.02,8]octane-4,5-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 5-O-methyl (5R,8S)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-4-azatricyclo[3.3.0.02,8]octane-4,5-dicarboxylate (CID 174137071) is 4-O-tert-butyl 5-O-methyl (5R,8S)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-4-azatricyclo[3.3.0.02,8]octane-4,5-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 5-O-methyl (5R,8S)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-4-azatricyclo[3.3.0.02,8]octane-4,5-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 5-O-methyl (5R,8S)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-4-azatricyclo[3.3.0.02,8]octane-4,5-dicarboxylate is COC(=O)[C@]12CC[C@H]3C(CN1C(=O)OC(C)(C)C)C32CCCB1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.
What is the InChIKey of 4-O-tert-butyl 5-O-methyl (5R,8S)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-4-azatricyclo[3.3.0.02,8]octane-4,5-dicarboxylate?
The InChIKey is SLYYWKCLNFQPMZ-AUZYRZGDSA-N. The full InChI is InChI=1S/C27H42BNO6/c1-23(2,3)33-22(31)29-15-18-17-9-11-27(29,21(30)32-7)26(17,18)10-8-12-28-34-20-14-16-13-19(24(16,4)5)25(20,6)35-28/h16-20H,8-15H2,1-7H3/t16-,17-,18?,19-,20+,25-,26?,27-/m0/s1.
What are the key properties of 4-O-tert-butyl 5-O-methyl (5R,8S)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-4-azatricyclo[3.3.0.02,8]octane-4,5-dicarboxylate?
4-O-tert-butyl 5-O-methyl (5R,8S)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-4-azatricyclo[3.3.0.02,8]octane-4,5-dicarboxylate has a molecular weight of 487.45 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 5-O-methyl (5R,8S)-1-[3-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]-4-azatricyclo[3.3.0.02,8]octane-4,5-dicarboxylate is sourced from PubChem (CID 174137071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).