methyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-4-methylpentanoate

C13H21NO2 — CID 135056851

IUPACmethyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-4-methylpentanoate
SMILESC=CC1=CCN(C(CC(C)C)C(=O)OC)C1
InChIInChI=1S/C13H21NO2/c1-5-11-6-7-14(9-11)12(8-10(2)3)13(15)16-4/h5-6,10,12H,1,7-9H2,2-4H3
InChIKeyQKWNKESCEKHDIK-UHFFFAOYSA-N
MW223.32 g/mol
LogP2.00
Rot. Bonds5

About methyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-4-methylpentanoate

methyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-4-methylpentanoate (PubChem CID 135056851) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is methyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-4-methylpentanoate
PubChem CID135056851
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Namemethyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-4-methylpentanoate
SMILESC=CC1=CCN(C(CC(C)C)C(=O)OC)C1
InChIInChI=1S/C13H21NO2/c1-5-11-6-7-14(9-11)12(8-10(2)3)13(15)16-4/h5-6,10,12H,1,7-9H2,2-4H3
InChIKeyQKWNKESCEKHDIK-UHFFFAOYSA-N
XLogP2.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-4-methylpentanoate?
The IUPAC name of methyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-4-methylpentanoate (CID 135056851) is methyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-4-methylpentanoate?
The canonical SMILES for methyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-4-methylpentanoate is C=CC1=CCN(C(CC(C)C)C(=O)OC)C1.
What is the InChIKey of methyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-4-methylpentanoate?
The InChIKey is QKWNKESCEKHDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO2/c1-5-11-6-7-14(9-11)12(8-10(2)3)13(15)16-4/h5-6,10,12H,1,7-9H2,2-4H3.
What are the key properties of methyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-4-methylpentanoate?
methyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-4-methylpentanoate has a molecular weight of 223.32 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-4-methylpentanoate is sourced from PubChem (CID 135056851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).