ethyl (7aS)-6-acetyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;hydrate;hydrochloride

C12H23ClN2O4 — CID 18610964

IUPACethyl (7aS)-6-acetyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;hydrate;hydrochloride
SMILESCCOC(=O)N1CCC2CCN(C(C)=O)C[C@H]21.Cl.O
InChIInChI=1S/C12H20N2O3.ClH.H2O/c1-3-17-12(16)14-7-5-10-4-6-13(9(2)15)8-11(10)14;;/h10-11H,3-8H2,1-2H3;1H;1H2/t10?,11-;;/m1../s1
InChIKeyHCSRVTQNXUZIFU-YIYGWLNYSA-N
MW294.78 g/mol
LogP0.68
Rot. Bonds1

About ethyl (7aS)-6-acetyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;hydrate;hydrochloride

ethyl (7aS)-6-acetyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;hydrate;hydrochloride (PubChem CID 18610964) has the molecular formula C12H23ClN2O4 and a molecular weight of 294.78 g/mol. Its IUPAC name is ethyl (7aS)-6-acetyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;hydrate;hydrochloride.

Molecular Properties

Compound Nameethyl (7aS)-6-acetyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;hydrate;hydrochloride
PubChem CID18610964
Molecular FormulaC12H23ClN2O4
Molecular Weight294.78 g/mol
Exact Mass294.13
IUPAC Nameethyl (7aS)-6-acetyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;hydrate;hydrochloride
SMILESCCOC(=O)N1CCC2CCN(C(C)=O)C[C@H]21.Cl.O
InChIInChI=1S/C12H20N2O3.ClH.H2O/c1-3-17-12(16)14-7-5-10-4-6-13(9(2)15)8-11(10)14;;/h10-11H,3-8H2,1-2H3;1H;1H2/t10?,11-;;/m1../s1
InChIKeyHCSRVTQNXUZIFU-YIYGWLNYSA-N
XLogP0.68
TPSA81.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.78
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl (7aS)-6-acetyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;hydrate;hydrochloride with MolForge

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Related Compounds

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CID 129364107
ethyl 4-[4-(aminomethyl)phenyl]-2-(1-methylpiperidin-4-yl)piperazine-1-carboxylate
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ethane;ethyl 3-hydroxypyrrolidine-1-carboxylate
CID 162757554
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Frequently Asked Questions

What is the IUPAC name of ethyl (7aS)-6-acetyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;hydrate;hydrochloride?
The IUPAC name of ethyl (7aS)-6-acetyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;hydrate;hydrochloride (CID 18610964) is ethyl (7aS)-6-acetyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;hydrate;hydrochloride.
What is the SMILES notation for ethyl (7aS)-6-acetyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;hydrate;hydrochloride?
The canonical SMILES for ethyl (7aS)-6-acetyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;hydrate;hydrochloride is CCOC(=O)N1CCC2CCN(C(C)=O)C[C@H]21.Cl.O.
What is the InChIKey of ethyl (7aS)-6-acetyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;hydrate;hydrochloride?
The InChIKey is HCSRVTQNXUZIFU-YIYGWLNYSA-N. The full InChI is InChI=1S/C12H20N2O3.ClH.H2O/c1-3-17-12(16)14-7-5-10-4-6-13(9(2)15)8-11(10)14;;/h10-11H,3-8H2,1-2H3;1H;1H2/t10?,11-;;/m1../s1.
What are the key properties of ethyl (7aS)-6-acetyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;hydrate;hydrochloride?
ethyl (7aS)-6-acetyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;hydrate;hydrochloride has a molecular weight of 294.78 g/mol, XLogP of 0.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (7aS)-6-acetyl-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridine-1-carboxylate;hydrate;hydrochloride is sourced from PubChem (CID 18610964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).