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

C11H19NO2 — CID 121005889

IUPACmethyl 4-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate
SMILESCOC(=O)CCCC1=NC(C)CC1C
InChIInChI=1S/C11H19NO2/c1-8-7-9(2)12-10(8)5-4-6-11(13)14-3/h8-9H,4-7H2,1-3H3
InChIKeyWMMBKNAQUSXSKY-UHFFFAOYSA-N
MW197.28 g/mol
LogP2.20
Rot. Bonds4

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

methyl 4-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate (PubChem CID 121005889) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is methyl 4-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate.

Molecular Properties

Compound Namemethyl 4-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate
PubChem CID121005889
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Namemethyl 4-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate
SMILESCOC(=O)CCCC1=NC(C)CC1C
InChIInChI=1S/C11H19NO2/c1-8-7-9(2)12-10(8)5-4-6-11(13)14-3/h8-9H,4-7H2,1-3H3
InChIKeyWMMBKNAQUSXSKY-UHFFFAOYSA-N
XLogP2.20
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 8-(5-hexyl-3,4-dihydro-2H-pyrrol-2-yl)octanoate
CID 14841012
3-(2-methoxy-2-oxoethyl)-2-pentyl-N-propan-2-ylcyclopentan-1-imine oxide
CID 170783283
methyl 4-(2-methyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate
CID 23656886
Methyl 8-(5-hexyl-1-pyrroline-2-yl)octanoate
CID 54513824
methyl 3-[(2R,4S)-4-methyl-3,4-dihydro-2H-pyrrol-2-yl]propanoate
CID 134855935
methyl 3-[(2S)-2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl]propanoate
CID 134858924
dimethyl (3R,4R)-5-butyl-3,4-dihydro-2H-pyrrole-3,4-dicarboxylate
CID 134917336
methyl 2-[(3aR,4R)-3,3a,4,5,6,7-hexahydro-2H-indol-4-yl]acetate
CID 135069770
methyl 4-[(2R)-2-methyl-3,4-dihydro-2H-pyrrol-5-yl]butanoate
CID 155937024
(2S,3S)-Methyl 3,5-dimethyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 45115905
methyl 6-(7-ethoxy-3,4,5,6-tetrahydro-2H-azepin-2-yl)-2-methylhexanoate
CID 18340028
2-(N-hexyl-C-methylcarbonimidoyl)heptanoic acid
CID 23175553

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate?
The IUPAC name of methyl 4-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate (CID 121005889) is methyl 4-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate.
What is the SMILES notation for methyl 4-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate?
The canonical SMILES for methyl 4-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate is COC(=O)CCCC1=NC(C)CC1C.
What is the InChIKey of methyl 4-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate?
The InChIKey is WMMBKNAQUSXSKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO2/c1-8-7-9(2)12-10(8)5-4-6-11(13)14-3/h8-9H,4-7H2,1-3H3.
What are the key properties of methyl 4-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate?
methyl 4-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate has a molecular weight of 197.28 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2,4-dimethyl-3,4-dihydro-2H-pyrrol-5-yl)butanoate is sourced from PubChem (CID 121005889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).