ethyl 4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate

C9H13NO3 — CID 54763129

IUPACethyl 4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)C1CC(C(C)=O)=CN1
InChIInChI=1S/C9H13NO3/c1-3-13-9(12)8-4-7(5-10-8)6(2)11/h5,8,10H,3-4H2,1-2H3
InChIKeyJKEWGOUUTKGXCD-UHFFFAOYSA-N
MW183.21 g/mol
LogP0.38
Rot. Bonds3

About ethyl 4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate

ethyl 4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate (PubChem CID 54763129) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is ethyl 4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate
PubChem CID54763129
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Nameethyl 4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)C1CC(C(C)=O)=CN1
InChIInChI=1S/C9H13NO3/c1-3-13-9(12)8-4-7(5-10-8)6(2)11/h5,8,10H,3-4H2,1-2H3
InChIKeyJKEWGOUUTKGXCD-UHFFFAOYSA-N
XLogP0.38
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2R)-4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate
CID 93498952
methanol;methyl 4-methyl-2,3-dihydro-1H-pyrrole-2-carboxylate
CID 156837427
ethyl (2S)-5-oxopyrrolidine-2-carboxylate;methyl (2S)-5-oxopyrrolidine-2-carboxylate
CID 159600459
diethyl pyrrolidine-2,5-dicarboxylate
CID 13228037
ethyl 4-(4-pyridin-2-ylphenyl)-2,3-dihydro-1H-pyrrole-2-carboxylate
CID 169091392
ethyl 5-acetylpyrazolidine-3-carboxylate
CID 170905904
ethyl (2R,6R)-6-methyl-4-oxopiperidine-2-carboxylate
CID 11816280
CID 159251036
CID 159251036
ethyl (3R)-1,1-dioxo-1,2-thiazolidine-3-carboxylate
CID 27282195
ethyl (5R)-4,5-dihydro-1H-pyrazole-5-carboxylate
CID 86307720
trans-diethyl (1S,2S)-4-propan-2-ylidenecyclopentane-1,2-dicarboxylate
CID 22215804
ethyl 1-oxa-4-azaspiro[4.4]nonane-3-carboxylate
CID 131538145

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate (CID 54763129) is ethyl 4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate is CCOC(=O)C1CC(C(C)=O)=CN1.
What is the InChIKey of ethyl 4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate?
The InChIKey is JKEWGOUUTKGXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-3-13-9(12)8-4-7(5-10-8)6(2)11/h5,8,10H,3-4H2,1-2H3.
What are the key properties of ethyl 4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate?
ethyl 4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-2,3-dihydro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 54763129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).