2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate

C23H25NO5 — CID 101361732

IUPAC2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H]2COc3ccccc3[C@H]2N1Cc1ccccc1
InChIInChI=1S/C23H25NO5/c1-3-28-23(26)21-19(22(25)27-2)17-14-29-18-12-8-7-11-16(18)20(17)24(21)13-15-9-5-4-6-10-15/h4-12,17,19-21H,3,13-14H2,1-2H3/t17-,19+,20-,21+/m1/s1
InChIKeyFJRRBGPLKFRMPQ-PMXSJFBMSA-N
MW395.46 g/mol
LogP2.97
Rot. Bonds5

About 2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate

2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate (PubChem CID 101361732) has the molecular formula C23H25NO5 and a molecular weight of 395.46 g/mol. Its IUPAC name is 2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate
PubChem CID101361732
Molecular FormulaC23H25NO5
Molecular Weight395.46 g/mol
Exact Mass395.17
IUPAC Name2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H]2COc3ccccc3[C@H]2N1Cc1ccccc1
InChIInChI=1S/C23H25NO5/c1-3-28-23(26)21-19(22(25)27-2)17-14-29-18-12-8-7-11-16(18)20(17)24(21)13-15-9-5-4-6-10-15/h4-12,17,19-21H,3,13-14H2,1-2H3/t17-,19+,20-,21+/m1/s1
InChIKeyFJRRBGPLKFRMPQ-PMXSJFBMSA-N
XLogP2.97
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate with MolForge

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Related Compounds

2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-propan-2-yl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate
CID 101361729
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Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate?
The IUPAC name of 2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate (CID 101361732) is 2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate?
The canonical SMILES for 2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate is CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H]2COc3ccccc3[C@H]2N1Cc1ccccc1.
What is the InChIKey of 2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate?
The InChIKey is FJRRBGPLKFRMPQ-PMXSJFBMSA-N. The full InChI is InChI=1S/C23H25NO5/c1-3-28-23(26)21-19(22(25)27-2)17-14-29-18-12-8-7-11-16(18)20(17)24(21)13-15-9-5-4-6-10-15/h4-12,17,19-21H,3,13-14H2,1-2H3/t17-,19+,20-,21+/m1/s1.
What are the key properties of 2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate?
2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate has a molecular weight of 395.46 g/mol, XLogP of 2.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 3-O-methyl (2S,3S,3aR,9bS)-1-benzyl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 101361732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).