methyl (E)-2-[(2S)-5-ethyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate

C11H17NO2 — CID 140603194

IUPACmethyl (E)-2-[(2S)-5-ethyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate
SMILESC/C=C(/C(=O)OC)[C@@H]1CCC(CC)=N1
InChIInChI=1S/C11H17NO2/c1-4-8-6-7-10(12-8)9(5-2)11(13)14-3/h5,10H,4,6-7H2,1-3H3/b9-5+/t10-/m0/s1
InChIKeyAAUKLSIIIORANA-CYNRKNSPSA-N
MW195.26 g/mol
LogP2.12
Rot. Bonds3

About methyl (E)-2-[(2S)-5-ethyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate

methyl (E)-2-[(2S)-5-ethyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate (PubChem CID 140603194) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is methyl (E)-2-[(2S)-5-ethyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(2S)-5-ethyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate
PubChem CID140603194
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Namemethyl (E)-2-[(2S)-5-ethyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate
SMILESC/C=C(/C(=O)OC)[C@@H]1CCC(CC)=N1
InChIInChI=1S/C11H17NO2/c1-4-8-6-7-10(12-8)9(5-2)11(13)14-3/h5,10H,4,6-7H2,1-3H3/b9-5+/t10-/m0/s1
InChIKeyAAUKLSIIIORANA-CYNRKNSPSA-N
XLogP2.12
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2Z)-3-ethenyl-2-(2,3,4,5-tetrahydropyridin-6-yl)hepta-2,5-dienoate
CID 123433506
methyl (E)-2-[(2S)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate
CID 140603195
methyl (Z)-2-[(2S)-5-propyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate
CID 140603197
ethyl (2E)-2-(3,4-dihydro-2H-pyrrol-2-yl)-2-butenoate
CID 24978217
methyl (Z)-3-hydroxy-2-[(2R)-2-[(Z)-non-2-enyl]-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate
CID 135926471
methyl (E)-3-hydroxy-2-[(2R)-2-[(Z)-non-2-enyl]-3,4-dihydro-2H-pyrrol-5-yl]but-2-enoate
CID 136195531

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(2S)-5-ethyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate?
The IUPAC name of methyl (E)-2-[(2S)-5-ethyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate (CID 140603194) is methyl (E)-2-[(2S)-5-ethyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-2-[(2S)-5-ethyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate?
The canonical SMILES for methyl (E)-2-[(2S)-5-ethyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate is C/C=C(/C(=O)OC)[C@@H]1CCC(CC)=N1.
What is the InChIKey of methyl (E)-2-[(2S)-5-ethyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate?
The InChIKey is AAUKLSIIIORANA-CYNRKNSPSA-N. The full InChI is InChI=1S/C11H17NO2/c1-4-8-6-7-10(12-8)9(5-2)11(13)14-3/h5,10H,4,6-7H2,1-3H3/b9-5+/t10-/m0/s1.
What are the key properties of methyl (E)-2-[(2S)-5-ethyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate?
methyl (E)-2-[(2S)-5-ethyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate has a molecular weight of 195.26 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(2S)-5-ethyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate is sourced from PubChem (CID 140603194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).