5-O-tert-butyl 3-O,7-O-dimethyl (1R,2R,3S,4R,6R,7S)-3,7-diphenyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate

C27H29NO6 — CID 71739896

IUPAC5-O-tert-butyl 3-O,7-O-dimethyl (1R,2R,3S,4R,6R,7S)-3,7-diphenyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)[C@H]2[C@H]3[C@@H](N(C(=O)OC(C)(C)C)[C@H]21)[C@@]3(C(=O)OC)c1ccccc1
InChIInChI=1S/C27H29NO6/c1-25(2,3)34-24(31)28-20-18(26(20,22(29)32-4)16-12-8-6-9-13-16)19-21(28)27(19,23(30)33-5)17-14-10-7-11-15-17/h6-15,18-21H,1-5H3/t18-,19-,20+,21+,26+,27+/m0/s1
InChIKeyNGXUHDCIQMGEHP-NRLJPGDMSA-N
MW463.53 g/mol
LogP3.46
Rot. Bonds4

About 5-O-tert-butyl 3-O,7-O-dimethyl (1R,2R,3S,4R,6R,7S)-3,7-diphenyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate

5-O-tert-butyl 3-O,7-O-dimethyl (1R,2R,3S,4R,6R,7S)-3,7-diphenyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate (PubChem CID 71739896) has the molecular formula C27H29NO6 and a molecular weight of 463.53 g/mol. Its IUPAC name is 5-O-tert-butyl 3-O,7-O-dimethyl (1R,2R,3S,4R,6R,7S)-3,7-diphenyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3-O,7-O-dimethyl (1R,2R,3S,4R,6R,7S)-3,7-diphenyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
PubChem CID71739896
Molecular FormulaC27H29NO6
Molecular Weight463.53 g/mol
Exact Mass463.20
IUPAC Name5-O-tert-butyl 3-O,7-O-dimethyl (1R,2R,3S,4R,6R,7S)-3,7-diphenyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate
SMILESCOC(=O)[C@]1(c2ccccc2)[C@H]2[C@H]3[C@@H](N(C(=O)OC(C)(C)C)[C@H]21)[C@@]3(C(=O)OC)c1ccccc1
InChIInChI=1S/C27H29NO6/c1-25(2,3)34-24(31)28-20-18(26(20,22(29)32-4)16-12-8-6-9-13-16)19-21(28)27(19,23(30)33-5)17-14-10-7-11-15-17/h6-15,18-21H,1-5H3/t18-,19-,20+,21+,26+,27+/m0/s1
InChIKeyNGXUHDCIQMGEHP-NRLJPGDMSA-N
XLogP3.46
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 5-O-tert-butyl 3-O,7-O-dimethyl (1R,2R,3S,4R,6R,7S)-3,7-diphenyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3-O,7-O-dimethyl (1R,2R,3S,4R,6R,7S)-3,7-diphenyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate?
The IUPAC name of 5-O-tert-butyl 3-O,7-O-dimethyl (1R,2R,3S,4R,6R,7S)-3,7-diphenyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate (CID 71739896) is 5-O-tert-butyl 3-O,7-O-dimethyl (1R,2R,3S,4R,6R,7S)-3,7-diphenyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3-O,7-O-dimethyl (1R,2R,3S,4R,6R,7S)-3,7-diphenyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate?
The canonical SMILES for 5-O-tert-butyl 3-O,7-O-dimethyl (1R,2R,3S,4R,6R,7S)-3,7-diphenyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate is COC(=O)[C@]1(c2ccccc2)[C@H]2[C@H]3[C@@H](N(C(=O)OC(C)(C)C)[C@H]21)[C@@]3(C(=O)OC)c1ccccc1.
What is the InChIKey of 5-O-tert-butyl 3-O,7-O-dimethyl (1R,2R,3S,4R,6R,7S)-3,7-diphenyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate?
The InChIKey is NGXUHDCIQMGEHP-NRLJPGDMSA-N. The full InChI is InChI=1S/C27H29NO6/c1-25(2,3)34-24(31)28-20-18(26(20,22(29)32-4)16-12-8-6-9-13-16)19-21(28)27(19,23(30)33-5)17-14-10-7-11-15-17/h6-15,18-21H,1-5H3/t18-,19-,20+,21+,26+,27+/m0/s1.
What are the key properties of 5-O-tert-butyl 3-O,7-O-dimethyl (1R,2R,3S,4R,6R,7S)-3,7-diphenyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate?
5-O-tert-butyl 3-O,7-O-dimethyl (1R,2R,3S,4R,6R,7S)-3,7-diphenyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate has a molecular weight of 463.53 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3-O,7-O-dimethyl (1R,2R,3S,4R,6R,7S)-3,7-diphenyl-5-azatricyclo[4.1.0.02,4]heptane-3,5,7-tricarboxylate is sourced from PubChem (CID 71739896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).