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

C12H19NO2 — CID 135005750

IUPACmethyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-3-methylbutanoate
SMILESC=CC1=CCN(C(C(=O)OC)C(C)C)C1
InChIInChI=1S/C12H19NO2/c1-5-10-6-7-13(8-10)11(9(2)3)12(14)15-4/h5-6,9,11H,1,7-8H2,2-4H3
InChIKeySYIJZDPTDHHULF-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.61
Rot. Bonds4

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

methyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-3-methylbutanoate (PubChem CID 135005750) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is methyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-3-methylbutanoate
PubChem CID135005750
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Namemethyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-3-methylbutanoate
SMILESC=CC1=CCN(C(C(=O)OC)C(C)C)C1
InChIInChI=1S/C12H19NO2/c1-5-10-6-7-13(8-10)11(9(2)3)12(14)15-4/h5-6,9,11H,1,7-8H2,2-4H3
InChIKeySYIJZDPTDHHULF-UHFFFAOYSA-N
XLogP1.61
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-ethyl 3-methyl-2-(2H-pyrrol-1(5H)-yl)butanoate
CID 59180252
Methyl 2-[bis(prop-2-enyl)amino]-3-methylbutanoate
CID 15656243
Dimethyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)butanedioate
CID 73230170
Methyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-4-methylpentanoate
CID 135056851
Methyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)propanoate
CID 135056973
3-Butenoic acid, 2-(diethylamino)-3-methyl-, methyl ester
CID 580976
Methyl 2-(dimethylamino)-3-methylpent-4-enoate
CID 10702320
Methyl 2-[bis(prop-2-enyl)amino]pent-4-enoate
CID 11805939
methyl (Z)-2-(diethylamino)-3-methylpent-3-enoate
CID 92015900
Methyl 2-[bis(pent-4-enyl)amino]-3-methylbutanoate
CID 22955498
Ethyl 2-(2,5-dihydropyrrol-1-yl)-3-methylbutanoate
CID 68549119
3-Methyl-2-[methyl(2-methylidenebut-3-enyl)amino]butanoic acid
CID 90722878

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-3-methylbutanoate?
The IUPAC name of methyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-3-methylbutanoate (CID 135005750) is methyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-3-methylbutanoate.
What is the SMILES notation for methyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-3-methylbutanoate?
The canonical SMILES for methyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-3-methylbutanoate is C=CC1=CCN(C(C(=O)OC)C(C)C)C1.
What is the InChIKey of methyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-3-methylbutanoate?
The InChIKey is SYIJZDPTDHHULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c1-5-10-6-7-13(8-10)11(9(2)3)12(14)15-4/h5-6,9,11H,1,7-8H2,2-4H3.
What are the key properties of methyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-3-methylbutanoate?
methyl 2-(3-ethenyl-2,5-dihydropyrrol-1-yl)-3-methylbutanoate has a molecular weight of 209.29 g/mol, XLogP of 1.61, 4 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)-3-methylbutanoate is sourced from PubChem (CID 135005750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).