4-O-tert-butyl 11-O-ethyl (5R)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate

C20H29FN4O5 — CID 151244068

IUPAC4-O-tert-butyl 11-O-ethyl (5R)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate
SMILESCCOC(=O)C1(F)CN(C)C(=O)c2c3c(nn2C1)C[C@@H](C)N(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C20H29FN4O5/c1-7-29-17(27)20(21)10-23(6)16(26)15-13-9-24(18(28)30-19(3,4)5)12(2)8-14(13)22-25(15)11-20/h12H,7-11H2,1-6H3/t12-,20?/m1/s1
InChIKeyNQXRDBFDGGTFPO-ZRIYNBNISA-N
MW424.47 g/mol
LogP1.92
Rot. Bonds2

About 4-O-tert-butyl 11-O-ethyl (5R)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate

4-O-tert-butyl 11-O-ethyl (5R)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate (PubChem CID 151244068) has the molecular formula C20H29FN4O5 and a molecular weight of 424.47 g/mol. Its IUPAC name is 4-O-tert-butyl 11-O-ethyl (5R)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate.

Molecular Properties

Compound Name4-O-tert-butyl 11-O-ethyl (5R)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate
PubChem CID151244068
Molecular FormulaC20H29FN4O5
Molecular Weight424.47 g/mol
Exact Mass424.21
IUPAC Name4-O-tert-butyl 11-O-ethyl (5R)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate
SMILESCCOC(=O)C1(F)CN(C)C(=O)c2c3c(nn2C1)C[C@@H](C)N(C(=O)OC(C)(C)C)C3
InChIInChI=1S/C20H29FN4O5/c1-7-29-17(27)20(21)10-23(6)16(26)15-13-9-24(18(28)30-19(3,4)5)12(2)8-14(13)22-25(15)11-20/h12H,7-11H2,1-6H3/t12-,20?/m1/s1
InChIKeyNQXRDBFDGGTFPO-ZRIYNBNISA-N
XLogP1.92
TPSA93.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.47
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-O-tert-butyl 11-O-ethyl (5R)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 11-O-ethyl (5R)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate?
The IUPAC name of 4-O-tert-butyl 11-O-ethyl (5R)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate (CID 151244068) is 4-O-tert-butyl 11-O-ethyl (5R)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate.
What is the SMILES notation for 4-O-tert-butyl 11-O-ethyl (5R)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate?
The canonical SMILES for 4-O-tert-butyl 11-O-ethyl (5R)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate is CCOC(=O)C1(F)CN(C)C(=O)c2c3c(nn2C1)C[C@@H](C)N(C(=O)OC(C)(C)C)C3.
What is the InChIKey of 4-O-tert-butyl 11-O-ethyl (5R)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate?
The InChIKey is NQXRDBFDGGTFPO-ZRIYNBNISA-N. The full InChI is InChI=1S/C20H29FN4O5/c1-7-29-17(27)20(21)10-23(6)16(26)15-13-9-24(18(28)30-19(3,4)5)12(2)8-14(13)22-25(15)11-20/h12H,7-11H2,1-6H3/t12-,20?/m1/s1.
What are the key properties of 4-O-tert-butyl 11-O-ethyl (5R)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate?
4-O-tert-butyl 11-O-ethyl (5R)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate has a molecular weight of 424.47 g/mol, XLogP of 1.92, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 11-O-ethyl (5R)-11-fluoro-5,13-dimethyl-14-oxo-4,8,9,13-tetrazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4,11-dicarboxylate is sourced from PubChem (CID 151244068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).