methyl 3-pyrrol-1-ylpropanoate

C8H11NO2 — CID 556780

IUPACmethyl 3-pyrrol-1-ylpropanoate
SMILESCOC(=O)CCn1cccc1
InChIInChI=1S/C8H11NO2/c1-11-8(10)4-7-9-5-2-3-6-9/h2-3,5-6H,4,7H2,1H3
InChIKeyPMQPGLUUFXDPFM-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.05
Rot. Bonds3

About methyl 3-pyrrol-1-ylpropanoate

methyl 3-pyrrol-1-ylpropanoate (PubChem CID 556780) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is methyl 3-pyrrol-1-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-pyrrol-1-ylpropanoate
PubChem CID556780
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Namemethyl 3-pyrrol-1-ylpropanoate
SMILESCOC(=O)CCn1cccc1
InChIInChI=1S/C8H11NO2/c1-11-8(10)4-7-9-5-2-3-6-9/h2-3,5-6H,4,7H2,1H3
InChIKeyPMQPGLUUFXDPFM-UHFFFAOYSA-N
XLogP1.05
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1H-Pyrrol-1-ylacetic acid
CID 242027
1-Butylpyrrole
CID 68529
1H-Pyrrole-1-propanoic acid
CID 297621
Methyl 1H-pyrrole-1-carboxylate
CID 77962
tert-butyl 1H-pyrrole-1-carboxylate
CID 643494
2-(1H-pyrrol-1-yl)propanoic acid
CID 4442771
Methyl (1H-pyrrol-1-yl)acetate
CID 11217296
N-Acetylpyrrole
CID 521947
3-Methyl-3-(1H-pyrrol-1-yl)butanoic acid
CID 2761125
4-(1H-pyrrol-1-yl)butanoic acid
CID 10419380
1-(methoxymethyl)-1H-pyrrole
CID 12632246
3-(1H-pyrrol-1-yl)butanoic acid
CID 12828793

Frequently Asked Questions

What is the IUPAC name of methyl 3-pyrrol-1-ylpropanoate?
The IUPAC name of methyl 3-pyrrol-1-ylpropanoate (CID 556780) is methyl 3-pyrrol-1-ylpropanoate.
What is the SMILES notation for methyl 3-pyrrol-1-ylpropanoate?
The canonical SMILES for methyl 3-pyrrol-1-ylpropanoate is COC(=O)CCn1cccc1.
What is the InChIKey of methyl 3-pyrrol-1-ylpropanoate?
The InChIKey is PMQPGLUUFXDPFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-11-8(10)4-7-9-5-2-3-6-9/h2-3,5-6H,4,7H2,1H3.
What are the key properties of methyl 3-pyrrol-1-ylpropanoate?
methyl 3-pyrrol-1-ylpropanoate has a molecular weight of 153.18 g/mol, XLogP of 1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-pyrrol-1-ylpropanoate is sourced from PubChem (CID 556780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).