ethyl 2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate

C15H17NO3 — CID 12852674

IUPACethyl 2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate
SMILESCCOC(=O)Cn1c2cccccc-2c(CC)c1=O
InChIInChI=1S/C15H17NO3/c1-3-11-12-8-6-5-7-9-13(12)16(15(11)18)10-14(17)19-4-2/h5-9H,3-4,10H2,1-2H3
InChIKeyVDGJFMMKGBNZFL-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.08
Rot. Bonds4

About ethyl 2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate

ethyl 2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate (PubChem CID 12852674) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is ethyl 2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate
PubChem CID12852674
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Nameethyl 2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate
SMILESCCOC(=O)Cn1c2cccccc-2c(CC)c1=O
InChIInChI=1S/C15H17NO3/c1-3-11-12-8-6-5-7-9-13(12)16(15(11)18)10-14(17)19-4-2/h5-9H,3-4,10H2,1-2H3
InChIKeyVDGJFMMKGBNZFL-UHFFFAOYSA-N
XLogP2.08
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate?
The IUPAC name of ethyl 2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate (CID 12852674) is ethyl 2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate is CCOC(=O)Cn1c2cccccc-2c(CC)c1=O.
What is the InChIKey of ethyl 2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate?
The InChIKey is VDGJFMMKGBNZFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-11-12-8-6-5-7-9-13(12)16(15(11)18)10-14(17)19-4-2/h5-9H,3-4,10H2,1-2H3.
What are the key properties of ethyl 2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate?
ethyl 2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate has a molecular weight of 259.31 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-ethyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate is sourced from PubChem (CID 12852674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).