ethane;2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid

C13H19NO3 — CID 145183249

IUPACethane;2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid
SMILESC=C/C=C1/C(=O)N[C@@H](CC(=O)O)/C1=C/C.CC
InChIInChI=1S/C11H13NO3.C2H6/c1-3-5-8-7(4-2)9(6-10(13)14)12-11(8)15;1-2/h3-5,9H,1,6H2,2H3,(H,12,15)(H,13,14);1-2H3/b7-4+,8-5+;/t9-;/m0./s1
InChIKeyCPGLTKMPTYYXFF-ASTMZWQZSA-N
MW237.30 g/mol
LogP2.04
Rot. Bonds3

About ethane;2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid

ethane;2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid (PubChem CID 145183249) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is ethane;2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Nameethane;2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid
PubChem CID145183249
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Nameethane;2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid
SMILESC=C/C=C1/C(=O)N[C@@H](CC(=O)O)/C1=C/C.CC
InChIInChI=1S/C11H13NO3.C2H6/c1-3-5-8-7(4-2)9(6-10(13)14)12-11(8)15;1-2/h3-5,9H,1,6H2,2H3,(H,12,15)(H,13,14);1-2H3/b7-4+,8-5+;/t9-;/m0./s1
InChIKeyCPGLTKMPTYYXFF-ASTMZWQZSA-N
XLogP2.04
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 ethane;2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid?
The IUPAC name of ethane;2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid (CID 145183249) is ethane;2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid.
What is the SMILES notation for ethane;2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid?
The canonical SMILES for ethane;2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid is C=C/C=C1/C(=O)N[C@@H](CC(=O)O)/C1=C/C.CC.
What is the InChIKey of ethane;2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid?
The InChIKey is CPGLTKMPTYYXFF-ASTMZWQZSA-N. The full InChI is InChI=1S/C11H13NO3.C2H6/c1-3-5-8-7(4-2)9(6-10(13)14)12-11(8)15;1-2/h3-5,9H,1,6H2,2H3,(H,12,15)(H,13,14);1-2H3/b7-4+,8-5+;/t9-;/m0./s1.
What are the key properties of ethane;2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid?
ethane;2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid has a molecular weight of 237.30 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[(2S,3E,4E)-3-ethylidene-5-oxo-4-prop-2-enylidenepyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 145183249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).