methyl 1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylate

C8H11NO4 — CID 83817415

IUPACmethyl 1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=CN(CCO)C(=O)C1
InChIInChI=1S/C8H11NO4/c1-13-8(12)6-4-7(11)9(5-6)2-3-10/h5,10H,2-4H2,1H3
InChIKeyAVCCSKMHSOCISK-UHFFFAOYSA-N
MW185.18 g/mol
LogP-0.73
Rot. Bonds3

About methyl 1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylate

methyl 1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylate (PubChem CID 83817415) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylate
PubChem CID83817415
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Namemethyl 1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylate
SMILESCOC(=O)C1=CN(CCO)C(=O)C1
InChIInChI=1S/C8H11NO4/c1-13-8(12)6-4-7(11)9(5-6)2-3-10/h5,10H,2-4H2,1H3
InChIKeyAVCCSKMHSOCISK-UHFFFAOYSA-N
XLogP-0.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylate (CID 83817415) is methyl 1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylate is COC(=O)C1=CN(CCO)C(=O)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylate?
The InChIKey is AVCCSKMHSOCISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4/c1-13-8(12)6-4-7(11)9(5-6)2-3-10/h5,10H,2-4H2,1H3.
What are the key properties of methyl 1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylate?
methyl 1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylate has a molecular weight of 185.18 g/mol, XLogP of -0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-2-oxo-3H-pyrrole-4-carboxylate is sourced from PubChem (CID 83817415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).