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

C19H25NO5 — CID 101361729

IUPAC2-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
SMILESCCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H]2COc3ccccc3[C@H]2N1C(C)C
InChIInChI=1S/C19H25NO5/c1-5-24-19(22)17-15(18(21)23-4)13-10-25-14-9-7-6-8-12(14)16(13)20(17)11(2)3/h6-9,11,13,15-17H,5,10H2,1-4H3/t13-,15+,16-,17+/m1/s1
InChIKeyGNIJBMXKDREMQM-XBVQOTNRSA-N
MW347.41 g/mol
LogP2.18
Rot. Bonds4

About 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

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 (PubChem CID 101361729) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID101361729
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name2-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
SMILESCCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H]2COc3ccccc3[C@H]2N1C(C)C
InChIInChI=1S/C19H25NO5/c1-5-24-19(22)17-15(18(21)23-4)13-10-25-14-9-7-6-8-12(14)16(13)20(17)11(2)3/h6-9,11,13,15-17H,5,10H2,1-4H3/t13-,15+,16-,17+/m1/s1
InChIKeyGNIJBMXKDREMQM-XBVQOTNRSA-N
XLogP2.18
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate
CID 67048066
methyl (3S)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 95340884
ethyl 2-(2,3-dihydro-1-benzofuran-3-ylmethylamino)propanoate
CID 79226267
methyl 2-(2,3-dihydro-1-benzofuran-3-ylamino)butanoate
CID 113292622
ethyl 2-[(4-amino-3,4-dihydro-2H-chromen-3-yl)sulfanyl]acetate
CID 64614174
ethyl (2R,11R,12S,13R)-13-methyl-14,22-dioxo-9-oxa-1,15-diazapentacyclo[11.9.0.02,11.03,8.016,21]docosa-3,5,7,16,18,20-hexaene-12-carboxylate
CID 25102449
ethyl 15-oxo-8-oxa-12,16-dithia-14-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,13(17)-tetraene-11-carboxylate
CID 75465161
methyl (2R,4S)-5-[(3aS,9bR)-3,3a,4,9b-tetrahydrochromeno[4,3-c][1,2]oxazol-1-yl]-2,4-dimethyl-5-oxopentanoate
CID 25214673
methyl 3-(2,3-dihydro-1-benzofuran-3-ylmethylsulfanyl)butanoate
CID 79226651
ethyl (1R,1aS)-1,1a-dihydroazirino[2,1-b][1,3]benzoxazole-1-carboxylate
CID 138973688
ethyl 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)pyrrolidine-2-carboxylate
CID 79230459

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@@H]1[C@@H](C(=O)OC)[C@H]2COc3ccccc3[C@H]2N1C(C)C.
What is the InChIKey of 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?
The InChIKey is GNIJBMXKDREMQM-XBVQOTNRSA-N. The full InChI is InChI=1S/C19H25NO5/c1-5-24-19(22)17-15(18(21)23-4)13-10-25-14-9-7-6-8-12(14)16(13)20(17)11(2)3/h6-9,11,13,15-17H,5,10H2,1-4H3/t13-,15+,16-,17+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 347.41 g/mol, XLogP of 2.18, 4 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-propan-2-yl-3,3a,4,9b-tetrahydro-2H-chromeno[4,3-b]pyrrole-2,3-dicarboxylate is sourced from PubChem (CID 101361729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).