ethyl 1-methyl-8-oxo-4,5,6,7-tetrahydrocyclohepta[b]pyrrole-2-carboxylate

C13H17NO3 — CID 122705237

IUPACethyl 1-methyl-8-oxo-4,5,6,7-tetrahydrocyclohepta[b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc2c(n1C)C(=O)CCCC2
InChIInChI=1S/C13H17NO3/c1-3-17-13(16)10-8-9-6-4-5-7-11(15)12(9)14(10)2/h8H,3-7H2,1-2H3
InChIKeyHSFSXRJTXWKDQF-UHFFFAOYSA-N
MW235.28 g/mol
LogP2.11
Rot. Bonds2

About ethyl 1-methyl-8-oxo-4,5,6,7-tetrahydrocyclohepta[b]pyrrole-2-carboxylate

ethyl 1-methyl-8-oxo-4,5,6,7-tetrahydrocyclohepta[b]pyrrole-2-carboxylate (PubChem CID 122705237) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl 1-methyl-8-oxo-4,5,6,7-tetrahydrocyclohepta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-8-oxo-4,5,6,7-tetrahydrocyclohepta[b]pyrrole-2-carboxylate
PubChem CID122705237
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl 1-methyl-8-oxo-4,5,6,7-tetrahydrocyclohepta[b]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cc2c(n1C)C(=O)CCCC2
InChIInChI=1S/C13H17NO3/c1-3-17-13(16)10-8-9-6-4-5-7-11(15)12(9)14(10)2/h8H,3-7H2,1-2H3
InChIKeyHSFSXRJTXWKDQF-UHFFFAOYSA-N
XLogP2.11
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-8-oxo-4,5,6,7-tetrahydrocyclohepta[b]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1-methyl-8-oxo-4,5,6,7-tetrahydrocyclohepta[b]pyrrole-2-carboxylate (CID 122705237) is ethyl 1-methyl-8-oxo-4,5,6,7-tetrahydrocyclohepta[b]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1-methyl-8-oxo-4,5,6,7-tetrahydrocyclohepta[b]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1-methyl-8-oxo-4,5,6,7-tetrahydrocyclohepta[b]pyrrole-2-carboxylate is CCOC(=O)c1cc2c(n1C)C(=O)CCCC2.
What is the InChIKey of ethyl 1-methyl-8-oxo-4,5,6,7-tetrahydrocyclohepta[b]pyrrole-2-carboxylate?
The InChIKey is HSFSXRJTXWKDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-17-13(16)10-8-9-6-4-5-7-11(15)12(9)14(10)2/h8H,3-7H2,1-2H3.
What are the key properties of ethyl 1-methyl-8-oxo-4,5,6,7-tetrahydrocyclohepta[b]pyrrole-2-carboxylate?
ethyl 1-methyl-8-oxo-4,5,6,7-tetrahydrocyclohepta[b]pyrrole-2-carboxylate has a molecular weight of 235.28 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-8-oxo-4,5,6,7-tetrahydrocyclohepta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 122705237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).