methyl 3-(1H-pyrrol-3-yl)propanoate

C8H11NO2 — CID 556813

IUPACmethyl 3-(1H-pyrrol-3-yl)propanoate
SMILESCOC(=O)CCc1cc[nH]c1
InChIInChI=1S/C8H11NO2/c1-11-8(10)3-2-7-4-5-9-6-7/h4-6,9H,2-3H2,1H3
InChIKeyPCEAYWGTOUTECR-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.12
Rot. Bonds3

About methyl 3-(1H-pyrrol-3-yl)propanoate

methyl 3-(1H-pyrrol-3-yl)propanoate (PubChem CID 556813) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is methyl 3-(1H-pyrrol-3-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(1H-pyrrol-3-yl)propanoate
PubChem CID556813
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Namemethyl 3-(1H-pyrrol-3-yl)propanoate
SMILESCOC(=O)CCc1cc[nH]c1
InChIInChI=1S/C8H11NO2/c1-11-8(10)3-2-7-4-5-9-6-7/h4-6,9H,2-3H2,1H3
InChIKeyPCEAYWGTOUTECR-UHFFFAOYSA-N
XLogP1.12
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(1H-pyrrol-3-yl)propanoate?
The IUPAC name of methyl 3-(1H-pyrrol-3-yl)propanoate (CID 556813) is methyl 3-(1H-pyrrol-3-yl)propanoate.
What is the SMILES notation for methyl 3-(1H-pyrrol-3-yl)propanoate?
The canonical SMILES for methyl 3-(1H-pyrrol-3-yl)propanoate is COC(=O)CCc1cc[nH]c1.
What is the InChIKey of methyl 3-(1H-pyrrol-3-yl)propanoate?
The InChIKey is PCEAYWGTOUTECR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c1-11-8(10)3-2-7-4-5-9-6-7/h4-6,9H,2-3H2,1H3.
What are the key properties of methyl 3-(1H-pyrrol-3-yl)propanoate?
methyl 3-(1H-pyrrol-3-yl)propanoate has a molecular weight of 153.18 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1H-pyrrol-3-yl)propanoate is sourced from PubChem (CID 556813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).