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

C14H14N2O4 — CID 12852684

IUPACethyl 2-(3-carbamoyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate
SMILESCCOC(=O)Cn1c2cccccc-2c(C(N)=O)c1=O
InChIInChI=1S/C14H14N2O4/c1-2-20-11(17)8-16-10-7-5-3-4-6-9(10)12(13(15)18)14(16)19/h3-7H,2,8H2,1H3,(H2,15,18)
InChIKeyKMEKCFWHWPENLR-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.62
Rot. Bonds4

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

ethyl 2-(3-carbamoyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate (PubChem CID 12852684) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is ethyl 2-(3-carbamoyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-carbamoyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate
PubChem CID12852684
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Nameethyl 2-(3-carbamoyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate
SMILESCCOC(=O)Cn1c2cccccc-2c(C(N)=O)c1=O
InChIInChI=1S/C14H14N2O4/c1-2-20-11(17)8-16-10-7-5-3-4-6-9(10)12(13(15)18)14(16)19/h3-7H,2,8H2,1H3,(H2,15,18)
InChIKeyKMEKCFWHWPENLR-UHFFFAOYSA-N
XLogP0.62
TPSA91.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-carbamoyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate?
The IUPAC name of ethyl 2-(3-carbamoyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate (CID 12852684) is ethyl 2-(3-carbamoyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate.
What is the SMILES notation for ethyl 2-(3-carbamoyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate?
The canonical SMILES for ethyl 2-(3-carbamoyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate is CCOC(=O)Cn1c2cccccc-2c(C(N)=O)c1=O.
What is the InChIKey of ethyl 2-(3-carbamoyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate?
The InChIKey is KMEKCFWHWPENLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4/c1-2-20-11(17)8-16-10-7-5-3-4-6-9(10)12(13(15)18)14(16)19/h3-7H,2,8H2,1H3,(H2,15,18).
What are the key properties of ethyl 2-(3-carbamoyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate?
ethyl 2-(3-carbamoyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate has a molecular weight of 274.28 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-carbamoyl-2-oxocyclohepta[b]pyrrol-1-yl)acetate is sourced from PubChem (CID 12852684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).