methyl (2S)-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate

C13H19NO3 — CID 170029274

IUPACmethyl (2S)-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CCC(=O)N1C(CC=C)CC[C@H]1C(=O)OC
InChIInChI=1S/C13H19NO3/c1-4-6-10-8-9-11(13(16)17-3)14(10)12(15)7-5-2/h4-5,10-11H,1-2,6-9H2,3H3/t10?,11-/m0/s1
InChIKeyJYPUSHMQWMVCKC-DTIOYNMSSA-N
MW237.30 g/mol
LogP1.67
Rot. Bonds5

About methyl (2S)-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate

methyl (2S)-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate (PubChem CID 170029274) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is methyl (2S)-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate
PubChem CID170029274
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Namemethyl (2S)-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate
SMILESC=CCC(=O)N1C(CC=C)CC[C@H]1C(=O)OC
InChIInChI=1S/C13H19NO3/c1-4-6-10-8-9-11(13(16)17-3)14(10)12(15)7-5-2/h4-5,10-11H,1-2,6-9H2,3H3/t10?,11-/m0/s1
InChIKeyJYPUSHMQWMVCKC-DTIOYNMSSA-N
XLogP1.67
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate (CID 170029274) is methyl (2S)-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate is C=CCC(=O)N1C(CC=C)CC[C@H]1C(=O)OC.
What is the InChIKey of methyl (2S)-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate?
The InChIKey is JYPUSHMQWMVCKC-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H19NO3/c1-4-6-10-8-9-11(13(16)17-3)14(10)12(15)7-5-2/h4-5,10-11H,1-2,6-9H2,3H3/t10?,11-/m0/s1.
What are the key properties of methyl (2S)-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate?
methyl (2S)-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 1.67, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-but-3-enoyl-5-prop-2-enylpyrrolidine-2-carboxylate is sourced from PubChem (CID 170029274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).