ethyl (2S,3aS,6aS)-1,5-dibenzyl-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-2-carboxylate

C23H26N2O3 — CID 134383301

IUPACethyl (2S,3aS,6aS)-1,5-dibenzyl-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2CN(Cc3ccccc3)C(=O)[C@H]2N1Cc1ccccc1
InChIInChI=1S/C23H26N2O3/c1-2-28-23(27)20-13-19-16-24(14-17-9-5-3-6-10-17)22(26)21(19)25(20)15-18-11-7-4-8-12-18/h3-12,19-21H,2,13-16H2,1H3/t19-,20-,21-/m0/s1
InChIKeyKFFHTXRKOKMQRD-ACRUOGEOSA-N
MW378.47 g/mol
LogP2.85
Rot. Bonds6

About ethyl (2S,3aS,6aS)-1,5-dibenzyl-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-2-carboxylate

ethyl (2S,3aS,6aS)-1,5-dibenzyl-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-2-carboxylate (PubChem CID 134383301) has the molecular formula C23H26N2O3 and a molecular weight of 378.47 g/mol. Its IUPAC name is ethyl (2S,3aS,6aS)-1,5-dibenzyl-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3aS,6aS)-1,5-dibenzyl-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-2-carboxylate
PubChem CID134383301
Molecular FormulaC23H26N2O3
Molecular Weight378.47 g/mol
Exact Mass378.19
IUPAC Nameethyl (2S,3aS,6aS)-1,5-dibenzyl-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@H]2CN(Cc3ccccc3)C(=O)[C@H]2N1Cc1ccccc1
InChIInChI=1S/C23H26N2O3/c1-2-28-23(27)20-13-19-16-24(14-17-9-5-3-6-10-17)22(26)21(19)25(20)15-18-11-7-4-8-12-18/h3-12,19-21H,2,13-16H2,1H3/t19-,20-,21-/m0/s1
InChIKeyKFFHTXRKOKMQRD-ACRUOGEOSA-N
XLogP2.85
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3aS,6aS)-1,5-dibenzyl-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-2-carboxylate?
The IUPAC name of ethyl (2S,3aS,6aS)-1,5-dibenzyl-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-2-carboxylate (CID 134383301) is ethyl (2S,3aS,6aS)-1,5-dibenzyl-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl (2S,3aS,6aS)-1,5-dibenzyl-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-2-carboxylate?
The canonical SMILES for ethyl (2S,3aS,6aS)-1,5-dibenzyl-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-2-carboxylate is CCOC(=O)[C@@H]1C[C@H]2CN(Cc3ccccc3)C(=O)[C@H]2N1Cc1ccccc1.
What is the InChIKey of ethyl (2S,3aS,6aS)-1,5-dibenzyl-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-2-carboxylate?
The InChIKey is KFFHTXRKOKMQRD-ACRUOGEOSA-N. The full InChI is InChI=1S/C23H26N2O3/c1-2-28-23(27)20-13-19-16-24(14-17-9-5-3-6-10-17)22(26)21(19)25(20)15-18-11-7-4-8-12-18/h3-12,19-21H,2,13-16H2,1H3/t19-,20-,21-/m0/s1.
What are the key properties of ethyl (2S,3aS,6aS)-1,5-dibenzyl-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-2-carboxylate?
ethyl (2S,3aS,6aS)-1,5-dibenzyl-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-2-carboxylate has a molecular weight of 378.47 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3aS,6aS)-1,5-dibenzyl-6-oxo-3,3a,4,6a-tetrahydro-2H-pyrrolo[2,3-c]pyrrole-2-carboxylate is sourced from PubChem (CID 134383301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).