methyl 4-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate

C10H17NO2 — CID 23656886

IUPACmethyl 4-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate
SMILESCOC(=O)CCCC1=NC(C)CC1
InChIInChI=1S/C10H17NO2/c1-8-6-7-9(11-8)4-3-5-10(12)13-2/h8H,3-7H2,1-2H3
InChIKeyFXEMDRYMBIUZGM-UHFFFAOYSA-N
MW183.25 g/mol
LogP1.95
Rot. Bonds4

About methyl 4-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate

methyl 4-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate (PubChem CID 23656886) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is methyl 4-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate
PubChem CID23656886
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Namemethyl 4-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate
SMILESCOC(=O)CCCC1=NC(C)CC1
InChIInChI=1S/C10H17NO2/c1-8-6-7-9(11-8)4-3-5-10(12)13-2/h8H,3-7H2,1-2H3
InChIKeyFXEMDRYMBIUZGM-UHFFFAOYSA-N
XLogP1.95
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Methyl (2R)-3-pentadecyl-2H-azirene-2-carboxylate
CID 46881428
methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-2-yl)octanoate
CID 14841012
methyl 2-(3,4-dihydro-2H-pyrrol-5-yl)acetate
CID 54224798
methyl 3-heptyl-2H-azirine-2-carboxylate
CID 15249129
methyl 3-octyl-2H-azirine-2-carboxylate
CID 15249130
Methyl 8-(5-hexyl-1-pyrroline-2-yl)octanoate
CID 54513824
methyl 3-[(2S)-2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl]propanoate
CID 134858924
methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)octanoate;chloride;iodide
CID 134883946
methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-1-ium-2-yl)octanoate dibromide
CID 134926603
methyl 4-[(2R)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]butanoate
CID 155937024
Methyl 2-(6-methyl-1-oxido-2,3,4,5-tetrahydropyridin-1-ium-2-yl)acetate
CID 10679087
Methyl 8-(6-pentyl-2,3,4,5-tetrahydropyridin-2-yl)octanoate
CID 10781216

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate?
The IUPAC name of methyl 4-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate (CID 23656886) is methyl 4-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate.
What is the SMILES notation for methyl 4-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate?
The canonical SMILES for methyl 4-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate is COC(=O)CCCC1=NC(C)CC1.
What is the InChIKey of methyl 4-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate?
The InChIKey is FXEMDRYMBIUZGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c1-8-6-7-9(11-8)4-3-5-10(12)13-2/h8H,3-7H2,1-2H3.
What are the key properties of methyl 4-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate?
methyl 4-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate has a molecular weight of 183.25 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate is sourced from PubChem (CID 23656886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).