(Z)-4-(1-ethylpyrrol-2-yl)-3-methoxycarbonylbut-3-enoic acid

C12H15NO4 — CID 90423887

IUPAC(Z)-4-(1-ethylpyrrol-2-yl)-3-methoxycarbonylbut-3-enoic acid
SMILESCCn1cccc1/C=C(/CC(=O)O)C(=O)OC
InChIInChI=1S/C12H15NO4/c1-3-13-6-4-5-10(13)7-9(8-11(14)15)12(16)17-2/h4-7H,3,8H2,1-2H3,(H,14,15)/b9-7-
InChIKeyIVHDXTRVTXXWCF-CLFYSBASSA-N
MW237.25 g/mol
LogP1.54
Rot. Bonds5

About (Z)-4-(1-ethylpyrrol-2-yl)-3-methoxycarbonylbut-3-enoic acid

(Z)-4-(1-ethylpyrrol-2-yl)-3-methoxycarbonylbut-3-enoic acid (PubChem CID 90423887) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is (Z)-4-(1-ethylpyrrol-2-yl)-3-methoxycarbonylbut-3-enoic acid.

Molecular Properties

Compound Name(Z)-4-(1-ethylpyrrol-2-yl)-3-methoxycarbonylbut-3-enoic acid
PubChem CID90423887
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name(Z)-4-(1-ethylpyrrol-2-yl)-3-methoxycarbonylbut-3-enoic acid
SMILESCCn1cccc1/C=C(/CC(=O)O)C(=O)OC
InChIInChI=1S/C12H15NO4/c1-3-13-6-4-5-10(13)7-9(8-11(14)15)12(16)17-2/h4-7H,3,8H2,1-2H3,(H,14,15)/b9-7-
InChIKeyIVHDXTRVTXXWCF-CLFYSBASSA-N
XLogP1.54
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 (Z)-4-(1-ethylpyrrol-2-yl)-3-methoxycarbonylbut-3-enoic acid?
The IUPAC name of (Z)-4-(1-ethylpyrrol-2-yl)-3-methoxycarbonylbut-3-enoic acid (CID 90423887) is (Z)-4-(1-ethylpyrrol-2-yl)-3-methoxycarbonylbut-3-enoic acid.
What is the SMILES notation for (Z)-4-(1-ethylpyrrol-2-yl)-3-methoxycarbonylbut-3-enoic acid?
The canonical SMILES for (Z)-4-(1-ethylpyrrol-2-yl)-3-methoxycarbonylbut-3-enoic acid is CCn1cccc1/C=C(/CC(=O)O)C(=O)OC.
What is the InChIKey of (Z)-4-(1-ethylpyrrol-2-yl)-3-methoxycarbonylbut-3-enoic acid?
The InChIKey is IVHDXTRVTXXWCF-CLFYSBASSA-N. The full InChI is InChI=1S/C12H15NO4/c1-3-13-6-4-5-10(13)7-9(8-11(14)15)12(16)17-2/h4-7H,3,8H2,1-2H3,(H,14,15)/b9-7-.
What are the key properties of (Z)-4-(1-ethylpyrrol-2-yl)-3-methoxycarbonylbut-3-enoic acid?
(Z)-4-(1-ethylpyrrol-2-yl)-3-methoxycarbonylbut-3-enoic acid has a molecular weight of 237.25 g/mol, XLogP of 1.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(1-ethylpyrrol-2-yl)-3-methoxycarbonylbut-3-enoic acid is sourced from PubChem (CID 90423887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).