ethyl (2S)-1-(2-acetamido-2-prop-2-enylpent-4-enoyl)pyrrolidine-2-carboxylate

C17H26N2O4 — CID 15126536

IUPACethyl (2S)-1-(2-acetamido-2-prop-2-enylpent-4-enoyl)pyrrolidine-2-carboxylate
SMILESC=CCC(CC=C)(NC(C)=O)C(=O)N1CCC[C@H]1C(=O)OCC
InChIInChI=1S/C17H26N2O4/c1-5-10-17(11-6-2,18-13(4)20)16(22)19-12-8-9-14(19)15(21)23-7-3/h5-6,14H,1-2,7-12H2,3-4H3,(H,18,20)/t14-/m0/s1
InChIKeyOQJIIFHWSDVNDG-AWEZNQCLSA-N
MW322.41 g/mol
LogP1.57
Rot. Bonds8

About ethyl (2S)-1-(2-acetamido-2-prop-2-enylpent-4-enoyl)pyrrolidine-2-carboxylate

ethyl (2S)-1-(2-acetamido-2-prop-2-enylpent-4-enoyl)pyrrolidine-2-carboxylate (PubChem CID 15126536) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is ethyl (2S)-1-(2-acetamido-2-prop-2-enylpent-4-enoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-(2-acetamido-2-prop-2-enylpent-4-enoyl)pyrrolidine-2-carboxylate
PubChem CID15126536
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Nameethyl (2S)-1-(2-acetamido-2-prop-2-enylpent-4-enoyl)pyrrolidine-2-carboxylate
SMILESC=CCC(CC=C)(NC(C)=O)C(=O)N1CCC[C@H]1C(=O)OCC
InChIInChI=1S/C17H26N2O4/c1-5-10-17(11-6-2,18-13(4)20)16(22)19-12-8-9-14(19)15(21)23-7-3/h5-6,14H,1-2,7-12H2,3-4H3,(H,18,20)/t14-/m0/s1
InChIKeyOQJIIFHWSDVNDG-AWEZNQCLSA-N
XLogP1.57
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl (2S)-1-(2-acetamido-2-prop-2-enylpent-4-enoyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-(2-acetamido-2-prop-2-enylpent-4-enoyl)pyrrolidine-2-carboxylate (CID 15126536) is ethyl (2S)-1-(2-acetamido-2-prop-2-enylpent-4-enoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-(2-acetamido-2-prop-2-enylpent-4-enoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-(2-acetamido-2-prop-2-enylpent-4-enoyl)pyrrolidine-2-carboxylate is C=CCC(CC=C)(NC(C)=O)C(=O)N1CCC[C@H]1C(=O)OCC.
What is the InChIKey of ethyl (2S)-1-(2-acetamido-2-prop-2-enylpent-4-enoyl)pyrrolidine-2-carboxylate?
The InChIKey is OQJIIFHWSDVNDG-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-5-10-17(11-6-2,18-13(4)20)16(22)19-12-8-9-14(19)15(21)23-7-3/h5-6,14H,1-2,7-12H2,3-4H3,(H,18,20)/t14-/m0/s1.
What are the key properties of ethyl (2S)-1-(2-acetamido-2-prop-2-enylpent-4-enoyl)pyrrolidine-2-carboxylate?
ethyl (2S)-1-(2-acetamido-2-prop-2-enylpent-4-enoyl)pyrrolidine-2-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 1.57, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-(2-acetamido-2-prop-2-enylpent-4-enoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 15126536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).