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

C10H15NO2 — CID 140603195

IUPACmethyl (E)-2-[(2S)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate
SMILESC/C=C(/C(=O)OC)[C@@H]1CCC(C)=N1
InChIInChI=1S/C10H15NO2/c1-4-8(10(12)13-3)9-6-5-7(2)11-9/h4,9H,5-6H2,1-3H3/b8-4+/t9-/m0/s1
InChIKeyVMASOLHFRJKELO-SGDMMICCSA-N
MW181.24 g/mol
LogP1.73
Rot. Bonds2

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

methyl (E)-2-[(2S)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate (PubChem CID 140603195) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is methyl (E)-2-[(2S)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(2S)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate
PubChem CID140603195
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Namemethyl (E)-2-[(2S)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate
SMILESC/C=C(/C(=O)OC)[C@@H]1CCC(C)=N1
InChIInChI=1S/C10H15NO2/c1-4-8(10(12)13-3)9-6-5-7(2)11-9/h4,9H,5-6H2,1-3H3/b8-4+/t9-/m0/s1
InChIKeyVMASOLHFRJKELO-SGDMMICCSA-N
XLogP1.73
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(2S)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate?
The IUPAC name of methyl (E)-2-[(2S)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate (CID 140603195) is methyl (E)-2-[(2S)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate.
What is the SMILES notation for methyl (E)-2-[(2S)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate?
The canonical SMILES for methyl (E)-2-[(2S)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate is C/C=C(/C(=O)OC)[C@@H]1CCC(C)=N1.
What is the InChIKey of methyl (E)-2-[(2S)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate?
The InChIKey is VMASOLHFRJKELO-SGDMMICCSA-N. The full InChI is InChI=1S/C10H15NO2/c1-4-8(10(12)13-3)9-6-5-7(2)11-9/h4,9H,5-6H2,1-3H3/b8-4+/t9-/m0/s1.
What are the key properties of methyl (E)-2-[(2S)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate?
methyl (E)-2-[(2S)-5-methyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate has a molecular weight of 181.24 g/mol, XLogP of 1.73, 2 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-methyl-3,4-dihydro-2H-pyrrol-2-yl]but-2-enoate is sourced from PubChem (CID 140603195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).