methyl (2Z)-2-[5-(tert-butylamino)-2-oxo-4-phenyl-1H-pyrrol-3-ylidene]acetate

C17H20N2O3 — CID 11347111

IUPACmethyl (2Z)-2-[5-(tert-butylamino)-2-oxo-4-phenyl-1H-pyrrol-3-ylidene]acetate
SMILESCOC(=O)/C=C1\C(=O)NC(NC(C)(C)C)=C1c1ccccc1
InChIInChI=1S/C17H20N2O3/c1-17(2,3)19-15-14(11-8-6-5-7-9-11)12(16(21)18-15)10-13(20)22-4/h5-10,19H,1-4H3,(H,18,21)/b12-10-
InChIKeyABIYHAIASABXGM-BENRWUELSA-N
MW300.36 g/mol
LogP1.97
Rot. Bonds3

About methyl (2Z)-2-[5-(tert-butylamino)-2-oxo-4-phenyl-1H-pyrrol-3-ylidene]acetate

methyl (2Z)-2-[5-(tert-butylamino)-2-oxo-4-phenyl-1H-pyrrol-3-ylidene]acetate (PubChem CID 11347111) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is methyl (2Z)-2-[5-(tert-butylamino)-2-oxo-4-phenyl-1H-pyrrol-3-ylidene]acetate.

Molecular Properties

Compound Namemethyl (2Z)-2-[5-(tert-butylamino)-2-oxo-4-phenyl-1H-pyrrol-3-ylidene]acetate
PubChem CID11347111
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Namemethyl (2Z)-2-[5-(tert-butylamino)-2-oxo-4-phenyl-1H-pyrrol-3-ylidene]acetate
SMILESCOC(=O)/C=C1\C(=O)NC(NC(C)(C)C)=C1c1ccccc1
InChIInChI=1S/C17H20N2O3/c1-17(2,3)19-15-14(11-8-6-5-7-9-11)12(16(21)18-15)10-13(20)22-4/h5-10,19H,1-4H3,(H,18,21)/b12-10-
InChIKeyABIYHAIASABXGM-BENRWUELSA-N
XLogP1.97
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2Z)-2-[5-(tert-butylamino)-2-oxo-4-phenyl-1H-pyrrol-3-ylidene]acetate?
The IUPAC name of methyl (2Z)-2-[5-(tert-butylamino)-2-oxo-4-phenyl-1H-pyrrol-3-ylidene]acetate (CID 11347111) is methyl (2Z)-2-[5-(tert-butylamino)-2-oxo-4-phenyl-1H-pyrrol-3-ylidene]acetate.
What is the SMILES notation for methyl (2Z)-2-[5-(tert-butylamino)-2-oxo-4-phenyl-1H-pyrrol-3-ylidene]acetate?
The canonical SMILES for methyl (2Z)-2-[5-(tert-butylamino)-2-oxo-4-phenyl-1H-pyrrol-3-ylidene]acetate is COC(=O)/C=C1\C(=O)NC(NC(C)(C)C)=C1c1ccccc1.
What is the InChIKey of methyl (2Z)-2-[5-(tert-butylamino)-2-oxo-4-phenyl-1H-pyrrol-3-ylidene]acetate?
The InChIKey is ABIYHAIASABXGM-BENRWUELSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-17(2,3)19-15-14(11-8-6-5-7-9-11)12(16(21)18-15)10-13(20)22-4/h5-10,19H,1-4H3,(H,18,21)/b12-10-.
What are the key properties of methyl (2Z)-2-[5-(tert-butylamino)-2-oxo-4-phenyl-1H-pyrrol-3-ylidene]acetate?
methyl (2Z)-2-[5-(tert-butylamino)-2-oxo-4-phenyl-1H-pyrrol-3-ylidene]acetate has a molecular weight of 300.36 g/mol, XLogP of 1.97, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2Z)-2-[5-(tert-butylamino)-2-oxo-4-phenyl-1H-pyrrol-3-ylidene]acetate is sourced from PubChem (CID 11347111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).