methyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]butanoate

C13H18ClNO3 — CID 2115242

IUPACmethyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]butanoate
SMILESCOC(=O)CCCn1c(C)cc(C(=O)CCl)c1C
InChIInChI=1S/C13H18ClNO3/c1-9-7-11(12(16)8-14)10(2)15(9)6-4-5-13(17)18-3/h7H,4-6,8H2,1-3H3
InChIKeyIADBMDXLISXLCS-UHFFFAOYSA-N
MW271.74 g/mol
LogP2.48
Rot. Bonds6

About methyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]butanoate

methyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]butanoate (PubChem CID 2115242) has the molecular formula C13H18ClNO3 and a molecular weight of 271.74 g/mol. Its IUPAC name is methyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]butanoate
PubChem CID2115242
Molecular FormulaC13H18ClNO3
Molecular Weight271.74 g/mol
Exact Mass271.10
IUPAC Namemethyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]butanoate
SMILESCOC(=O)CCCn1c(C)cc(C(=O)CCl)c1C
InChIInChI=1S/C13H18ClNO3/c1-9-7-11(12(16)8-14)10(2)15(9)6-4-5-13(17)18-3/h7H,4-6,8H2,1-3H3
InChIKeyIADBMDXLISXLCS-UHFFFAOYSA-N
XLogP2.48
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.74
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

Laccase
CID 3153309
2-chloro-1-[2,5-dimethyl-1-(2-phenylethyl)-1H-pyrrol-3-yl]ethan-1-one
CID 1536623
2,5-Dimethyl-1-propyl-1H-pyrrole-3-carbaldehyde
CID 2400455
2-chloro-1-[1-(3-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethanone
CID 705254
2-Chloro-1-[1-(4-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]ethan-1-one
CID 1537098
2-chloro-1-{1-[2-(4-fluorophenyl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one
CID 2442137
2-chloro-1-{1-[2-(4-chlorophenyl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}ethan-1-one
CID 2442307
2-Chloro-1-[2,5-dimethyl-1-(4-methylphenyl)-1H-pyrrol-3-yl]ethan-1-one
CID 2794753
2-chloro-1-(2,5-dimethyl-1-phenyl-1H-pyrrol-3-yl)ethan-1-one
CID 722357
1-(1-benzyl-2,5-dimethyl-1H-pyrrol-3-yl)-2-chloroethan-1-one
CID 2443203
2-chloro-1-(1-cyclopropyl-2,5-dimethyl-1H-pyrrol-3-yl)ethan-1-one
CID 2095680
2-chloro-1-(2,5-dimethyl-1-(2,2,2-trifluoroethyl)-1H-pyrrol-3-yl)ethan-1-one
CID 2103138

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]butanoate?
The IUPAC name of methyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]butanoate (CID 2115242) is methyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]butanoate.
What is the SMILES notation for methyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]butanoate?
The canonical SMILES for methyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]butanoate is COC(=O)CCCn1c(C)cc(C(=O)CCl)c1C.
What is the InChIKey of methyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]butanoate?
The InChIKey is IADBMDXLISXLCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO3/c1-9-7-11(12(16)8-14)10(2)15(9)6-4-5-13(17)18-3/h7H,4-6,8H2,1-3H3.
What are the key properties of methyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]butanoate?
methyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]butanoate has a molecular weight of 271.74 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(2-chloroacetyl)-2,5-dimethylpyrrol-1-yl]butanoate is sourced from PubChem (CID 2115242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).