ethyl (4S,4aR,7aS)-7-acetyl-2-cyano-4a,5,6,7a-tetrahydro-4H-pyrano[2,3-b]pyrrole-4-carboxylate

C13H16N2O4 — CID 11887153

IUPACethyl (4S,4aR,7aS)-7-acetyl-2-cyano-4a,5,6,7a-tetrahydro-4H-pyrano[2,3-b]pyrrole-4-carboxylate
SMILESCCOC(=O)[C@H]1C=C(C#N)O[C@H]2[C@@H]1CCN2C(C)=O
InChIInChI=1S/C13H16N2O4/c1-3-18-13(17)11-6-9(7-14)19-12-10(11)4-5-15(12)8(2)16/h6,10-12H,3-5H2,1-2H3/t10-,11+,12+/m1/s1
InChIKeyKXQJYPJOYLRICX-WOPDTQHZSA-N
MW264.28 g/mol
LogP0.80
Rot. Bonds2

About ethyl (4S,4aR,7aS)-7-acetyl-2-cyano-4a,5,6,7a-tetrahydro-4H-pyrano[2,3-b]pyrrole-4-carboxylate

ethyl (4S,4aR,7aS)-7-acetyl-2-cyano-4a,5,6,7a-tetrahydro-4H-pyrano[2,3-b]pyrrole-4-carboxylate (PubChem CID 11887153) has the molecular formula C13H16N2O4 and a molecular weight of 264.28 g/mol. Its IUPAC name is ethyl (4S,4aR,7aS)-7-acetyl-2-cyano-4a,5,6,7a-tetrahydro-4H-pyrano[2,3-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Nameethyl (4S,4aR,7aS)-7-acetyl-2-cyano-4a,5,6,7a-tetrahydro-4H-pyrano[2,3-b]pyrrole-4-carboxylate
PubChem CID11887153
Molecular FormulaC13H16N2O4
Molecular Weight264.28 g/mol
Exact Mass264.11
IUPAC Nameethyl (4S,4aR,7aS)-7-acetyl-2-cyano-4a,5,6,7a-tetrahydro-4H-pyrano[2,3-b]pyrrole-4-carboxylate
SMILESCCOC(=O)[C@H]1C=C(C#N)O[C@H]2[C@@H]1CCN2C(C)=O
InChIInChI=1S/C13H16N2O4/c1-3-18-13(17)11-6-9(7-14)19-12-10(11)4-5-15(12)8(2)16/h6,10-12H,3-5H2,1-2H3/t10-,11+,12+/m1/s1
InChIKeyKXQJYPJOYLRICX-WOPDTQHZSA-N
XLogP0.80
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl (4S,4aR,7aS)-7-acetyl-2-cyano-4a,5,6,7a-tetrahydro-4H-pyrano[2,3-b]pyrrole-4-carboxylate with MolForge

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Related Compounds

ethyl 6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate
CID 50741664
ethyl (3aR,4S,7aR)-6-cyano-3,3a,4,7a-tetrahydro-2H-furo[2,3-b]pyran-4-carboxylate
CID 95241902
ethyl (2S,4R)-2-acetamido-6-cyano-3,4-dihydro-2H-pyran-4-carboxylate
CID 7159808
diethyl (2R,3R,4S)-2-acetamido-6-cyano-2-methyl-3,4-dihydropyran-3,4-dicarboxylate
CID 11887167
ethyl 1-[cyano-(2-fluorophenyl)methyl]piperidine-4-carboxylate
CID 84756740
ethyl 1-(2-cyanophenyl)piperidine-3-carboxylate
CID 43180301
ethyl 1-(2-bromo-6-cyanophenyl)piperidine-4-carboxylate
CID 171316300
4-O-ethyl 2-O-methyl (2R,4R)-2-acetamido-6-cyano-3,4-dihydropyran-2,4-dicarboxylate
CID 7159745
ethyl (2S,4S)-1-acetyl-4-(2-hydroxyethyl)piperidine-2-carboxylate
CID 54403674
ethyl 1-(5-chloro-2-cyanophenyl)piperidine-4-carboxylate
CID 63083153
ethyl 1-(2-cyano-6-nitrophenyl)piperidine-4-carboxylate
CID 171316301
ethyl (3aS,4S,6aR)-2-oxo-3,3a,4,6a-tetrahydrocyclopenta[b]furan-4-carboxylate
CID 11356042

Frequently Asked Questions

What is the IUPAC name of ethyl (4S,4aR,7aS)-7-acetyl-2-cyano-4a,5,6,7a-tetrahydro-4H-pyrano[2,3-b]pyrrole-4-carboxylate?
The IUPAC name of ethyl (4S,4aR,7aS)-7-acetyl-2-cyano-4a,5,6,7a-tetrahydro-4H-pyrano[2,3-b]pyrrole-4-carboxylate (CID 11887153) is ethyl (4S,4aR,7aS)-7-acetyl-2-cyano-4a,5,6,7a-tetrahydro-4H-pyrano[2,3-b]pyrrole-4-carboxylate.
What is the SMILES notation for ethyl (4S,4aR,7aS)-7-acetyl-2-cyano-4a,5,6,7a-tetrahydro-4H-pyrano[2,3-b]pyrrole-4-carboxylate?
The canonical SMILES for ethyl (4S,4aR,7aS)-7-acetyl-2-cyano-4a,5,6,7a-tetrahydro-4H-pyrano[2,3-b]pyrrole-4-carboxylate is CCOC(=O)[C@H]1C=C(C#N)O[C@H]2[C@@H]1CCN2C(C)=O.
What is the InChIKey of ethyl (4S,4aR,7aS)-7-acetyl-2-cyano-4a,5,6,7a-tetrahydro-4H-pyrano[2,3-b]pyrrole-4-carboxylate?
The InChIKey is KXQJYPJOYLRICX-WOPDTQHZSA-N. The full InChI is InChI=1S/C13H16N2O4/c1-3-18-13(17)11-6-9(7-14)19-12-10(11)4-5-15(12)8(2)16/h6,10-12H,3-5H2,1-2H3/t10-,11+,12+/m1/s1.
What are the key properties of ethyl (4S,4aR,7aS)-7-acetyl-2-cyano-4a,5,6,7a-tetrahydro-4H-pyrano[2,3-b]pyrrole-4-carboxylate?
ethyl (4S,4aR,7aS)-7-acetyl-2-cyano-4a,5,6,7a-tetrahydro-4H-pyrano[2,3-b]pyrrole-4-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S,4aR,7aS)-7-acetyl-2-cyano-4a,5,6,7a-tetrahydro-4H-pyrano[2,3-b]pyrrole-4-carboxylate is sourced from PubChem (CID 11887153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).