methyl 4-pyrrol-1-ylbutanoate

C9H13NO2 — CID 11275223

IUPACmethyl 4-pyrrol-1-ylbutanoate
SMILESCOC(=O)CCCn1cccc1
InChIInChI=1S/C9H13NO2/c1-12-9(11)5-4-8-10-6-2-3-7-10/h2-3,6-7H,4-5,8H2,1H3
InChIKeyXXCAXYPWMFRHRP-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.44
Rot. Bonds4

About methyl 4-pyrrol-1-ylbutanoate

methyl 4-pyrrol-1-ylbutanoate (PubChem CID 11275223) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is methyl 4-pyrrol-1-ylbutanoate.

Molecular Properties

Compound Namemethyl 4-pyrrol-1-ylbutanoate
PubChem CID11275223
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namemethyl 4-pyrrol-1-ylbutanoate
SMILESCOC(=O)CCCn1cccc1
InChIInChI=1S/C9H13NO2/c1-12-9(11)5-4-8-10-6-2-3-7-10/h2-3,6-7H,4-5,8H2,1H3
InChIKeyXXCAXYPWMFRHRP-UHFFFAOYSA-N
XLogP1.44
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

CID 297621
CID 297621
CID 77962
CID 77962
CID 643494
CID 643494
CID 4442771
CID 4442771
CID 11217296
CID 11217296
CID 2761125
CID 2761125
CID 10419380
CID 10419380
CID 12632246
CID 12632246
CID 12828793
CID 12828793
CID 274486
CID 274486
CID 11564473
CID 11564473
CID 12853317
CID 12853317

Frequently Asked Questions

What is the IUPAC name of methyl 4-pyrrol-1-ylbutanoate?
The IUPAC name of methyl 4-pyrrol-1-ylbutanoate (CID 11275223) is methyl 4-pyrrol-1-ylbutanoate.
What is the SMILES notation for methyl 4-pyrrol-1-ylbutanoate?
The canonical SMILES for methyl 4-pyrrol-1-ylbutanoate is COC(=O)CCCn1cccc1.
What is the InChIKey of methyl 4-pyrrol-1-ylbutanoate?
The InChIKey is XXCAXYPWMFRHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-12-9(11)5-4-8-10-6-2-3-7-10/h2-3,6-7H,4-5,8H2,1H3.
What are the key properties of methyl 4-pyrrol-1-ylbutanoate?
methyl 4-pyrrol-1-ylbutanoate has a molecular weight of 167.21 g/mol, XLogP of 1.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-pyrrol-1-ylbutanoate is sourced from PubChem (CID 11275223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).