5-O-tert-butyl 3a-O-ethyl (3aR,6aS)-1-benzyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-3a,5-dicarboxylate

C21H30N2O4 — CID 126455584

IUPAC5-O-tert-butyl 3a-O-ethyl (3aR,6aS)-1-benzyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-3a,5-dicarboxylate
SMILESCCOC(=O)[C@@]12CCN(Cc3ccccc3)[C@@H]1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H30N2O4/c1-5-26-18(24)21-11-12-22(13-16-9-7-6-8-10-16)17(21)14-23(15-21)19(25)27-20(2,3)4/h6-10,17H,5,11-15H2,1-4H3/t17-,21-/m1/s1
InChIKeyVKOMCLVWLXQZSP-DYESRHJHSA-N
MW374.48 g/mol
LogP3.06
Rot. Bonds4

About 5-O-tert-butyl 3a-O-ethyl (3aR,6aS)-1-benzyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-3a,5-dicarboxylate

5-O-tert-butyl 3a-O-ethyl (3aR,6aS)-1-benzyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-3a,5-dicarboxylate (PubChem CID 126455584) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is 5-O-tert-butyl 3a-O-ethyl (3aR,6aS)-1-benzyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-3a,5-dicarboxylate.

Molecular Properties

Compound Name5-O-tert-butyl 3a-O-ethyl (3aR,6aS)-1-benzyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-3a,5-dicarboxylate
PubChem CID126455584
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name5-O-tert-butyl 3a-O-ethyl (3aR,6aS)-1-benzyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-3a,5-dicarboxylate
SMILESCCOC(=O)[C@@]12CCN(Cc3ccccc3)[C@@H]1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C21H30N2O4/c1-5-26-18(24)21-11-12-22(13-16-9-7-6-8-10-16)17(21)14-23(15-21)19(25)27-20(2,3)4/h6-10,17H,5,11-15H2,1-4H3/t17-,21-/m1/s1
InChIKeyVKOMCLVWLXQZSP-DYESRHJHSA-N
XLogP3.06
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-O-tert-butyl 3a-O-ethyl (3aR,6aS)-1-benzyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-3a,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-O-tert-butyl 3a-O-ethyl (3aR,6aS)-1-benzyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-3a,5-dicarboxylate?
The IUPAC name of 5-O-tert-butyl 3a-O-ethyl (3aR,6aS)-1-benzyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-3a,5-dicarboxylate (CID 126455584) is 5-O-tert-butyl 3a-O-ethyl (3aR,6aS)-1-benzyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-3a,5-dicarboxylate.
What is the SMILES notation for 5-O-tert-butyl 3a-O-ethyl (3aR,6aS)-1-benzyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-3a,5-dicarboxylate?
The canonical SMILES for 5-O-tert-butyl 3a-O-ethyl (3aR,6aS)-1-benzyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-3a,5-dicarboxylate is CCOC(=O)[C@@]12CCN(Cc3ccccc3)[C@@H]1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of 5-O-tert-butyl 3a-O-ethyl (3aR,6aS)-1-benzyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-3a,5-dicarboxylate?
The InChIKey is VKOMCLVWLXQZSP-DYESRHJHSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-5-26-18(24)21-11-12-22(13-16-9-7-6-8-10-16)17(21)14-23(15-21)19(25)27-20(2,3)4/h6-10,17H,5,11-15H2,1-4H3/t17-,21-/m1/s1.
What are the key properties of 5-O-tert-butyl 3a-O-ethyl (3aR,6aS)-1-benzyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-3a,5-dicarboxylate?
5-O-tert-butyl 3a-O-ethyl (3aR,6aS)-1-benzyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-3a,5-dicarboxylate has a molecular weight of 374.48 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-tert-butyl 3a-O-ethyl (3aR,6aS)-1-benzyl-3,4,6,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-3a,5-dicarboxylate is sourced from PubChem (CID 126455584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).