ditert-butyl (3aS,7aR)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-2,5-dicarboxylate

C17H27FN2O5 — CID 163394162

IUPACditert-butyl (3aS,7aR)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@]2(F)C(=O)N(C(=O)OC(C)(C)C)C[C@@H]2C1
InChIInChI=1S/C17H27FN2O5/c1-15(2,3)24-13(22)19-8-7-17(18)11(9-19)10-20(12(17)21)14(23)25-16(4,5)6/h11H,7-10H2,1-6H3/t11-,17+/m0/s1
InChIKeyPTTINRVSWCVVTQ-APPDUMDISA-N
MW358.41 g/mol
LogP2.73
Rot. Bonds

About ditert-butyl (3aS,7aR)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-2,5-dicarboxylate

ditert-butyl (3aS,7aR)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-2,5-dicarboxylate (PubChem CID 163394162) has the molecular formula C17H27FN2O5 and a molecular weight of 358.41 g/mol. Its IUPAC name is ditert-butyl (3aS,7aR)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-2,5-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl (3aS,7aR)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-2,5-dicarboxylate
PubChem CID163394162
Molecular FormulaC17H27FN2O5
Molecular Weight358.41 g/mol
Exact Mass358.19
IUPAC Nameditert-butyl (3aS,7aR)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-2,5-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@]2(F)C(=O)N(C(=O)OC(C)(C)C)C[C@@H]2C1
InChIInChI=1S/C17H27FN2O5/c1-15(2,3)24-13(22)19-8-7-17(18)11(9-19)10-20(12(17)21)14(23)25-16(4,5)6/h11H,7-10H2,1-6H3/t11-,17+/m0/s1
InChIKeyPTTINRVSWCVVTQ-APPDUMDISA-N
XLogP2.73
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ditert-butyl (3aS,7aR)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-2,5-dicarboxylate?
The IUPAC name of ditert-butyl (3aS,7aR)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-2,5-dicarboxylate (CID 163394162) is ditert-butyl (3aS,7aR)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-2,5-dicarboxylate.
What is the SMILES notation for ditert-butyl (3aS,7aR)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-2,5-dicarboxylate?
The canonical SMILES for ditert-butyl (3aS,7aR)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-2,5-dicarboxylate is CC(C)(C)OC(=O)N1CC[C@]2(F)C(=O)N(C(=O)OC(C)(C)C)C[C@@H]2C1.
What is the InChIKey of ditert-butyl (3aS,7aR)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-2,5-dicarboxylate?
The InChIKey is PTTINRVSWCVVTQ-APPDUMDISA-N. The full InChI is InChI=1S/C17H27FN2O5/c1-15(2,3)24-13(22)19-8-7-17(18)11(9-19)10-20(12(17)21)14(23)25-16(4,5)6/h11H,7-10H2,1-6H3/t11-,17+/m0/s1.
What are the key properties of ditert-butyl (3aS,7aR)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-2,5-dicarboxylate?
ditert-butyl (3aS,7aR)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-2,5-dicarboxylate has a molecular weight of 358.41 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl (3aS,7aR)-7a-fluoro-1-oxo-3a,4,6,7-tetrahydro-3H-pyrrolo[3,4-c]pyridine-2,5-dicarboxylate is sourced from PubChem (CID 163394162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).