ethyl (2Z)-2-(1-methylpyrrolidin-2-ylidene)-3-oxo-3-(1H-pyrrol-2-yl)propanoate

C14H18N2O3 — CID 5469971

IUPACethyl (2Z)-2-(1-methylpyrrolidin-2-ylidene)-3-oxo-3-(1H-pyrrol-2-yl)propanoate
SMILESCCOC(=O)/C(C(=O)c1ccc[nH]1)=C1/CCCN1C
InChIInChI=1S/C14H18N2O3/c1-3-19-14(18)12(11-7-5-9-16(11)2)13(17)10-6-4-8-15-10/h4,6,8,15H,3,5,7,9H2,1-2H3/b12-11-
InChIKeySKQUHBTXWAZGHB-QXMHVHEDSA-N
MW262.31 g/mol
LogP1.74
Rot. Bonds4

About ethyl (2Z)-2-(1-methylpyrrolidin-2-ylidene)-3-oxo-3-(1H-pyrrol-2-yl)propanoate

ethyl (2Z)-2-(1-methylpyrrolidin-2-ylidene)-3-oxo-3-(1H-pyrrol-2-yl)propanoate (PubChem CID 5469971) has the molecular formula C14H18N2O3 and a molecular weight of 262.31 g/mol. Its IUPAC name is ethyl (2Z)-2-(1-methylpyrrolidin-2-ylidene)-3-oxo-3-(1H-pyrrol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl (2Z)-2-(1-methylpyrrolidin-2-ylidene)-3-oxo-3-(1H-pyrrol-2-yl)propanoate
PubChem CID5469971
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Nameethyl (2Z)-2-(1-methylpyrrolidin-2-ylidene)-3-oxo-3-(1H-pyrrol-2-yl)propanoate
SMILESCCOC(=O)/C(C(=O)c1ccc[nH]1)=C1/CCCN1C
InChIInChI=1S/C14H18N2O3/c1-3-19-14(18)12(11-7-5-9-16(11)2)13(17)10-6-4-8-15-10/h4,6,8,15H,3,5,7,9H2,1-2H3/b12-11-
InChIKeySKQUHBTXWAZGHB-QXMHVHEDSA-N
XLogP1.74
TPSA62.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze ethyl (2Z)-2-(1-methylpyrrolidin-2-ylidene)-3-oxo-3-(1H-pyrrol-2-yl)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z)-2-(1-methylpyrrolidin-2-ylidene)-3-oxo-3-(1H-pyrrol-2-yl)propanoate?
The IUPAC name of ethyl (2Z)-2-(1-methylpyrrolidin-2-ylidene)-3-oxo-3-(1H-pyrrol-2-yl)propanoate (CID 5469971) is ethyl (2Z)-2-(1-methylpyrrolidin-2-ylidene)-3-oxo-3-(1H-pyrrol-2-yl)propanoate.
What is the SMILES notation for ethyl (2Z)-2-(1-methylpyrrolidin-2-ylidene)-3-oxo-3-(1H-pyrrol-2-yl)propanoate?
The canonical SMILES for ethyl (2Z)-2-(1-methylpyrrolidin-2-ylidene)-3-oxo-3-(1H-pyrrol-2-yl)propanoate is CCOC(=O)/C(C(=O)c1ccc[nH]1)=C1/CCCN1C.
What is the InChIKey of ethyl (2Z)-2-(1-methylpyrrolidin-2-ylidene)-3-oxo-3-(1H-pyrrol-2-yl)propanoate?
The InChIKey is SKQUHBTXWAZGHB-QXMHVHEDSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-3-19-14(18)12(11-7-5-9-16(11)2)13(17)10-6-4-8-15-10/h4,6,8,15H,3,5,7,9H2,1-2H3/b12-11-.
What are the key properties of ethyl (2Z)-2-(1-methylpyrrolidin-2-ylidene)-3-oxo-3-(1H-pyrrol-2-yl)propanoate?
ethyl (2Z)-2-(1-methylpyrrolidin-2-ylidene)-3-oxo-3-(1H-pyrrol-2-yl)propanoate has a molecular weight of 262.31 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-(1-methylpyrrolidin-2-ylidene)-3-oxo-3-(1H-pyrrol-2-yl)propanoate is sourced from PubChem (CID 5469971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).