3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid

C12H15ClN2O4 — CID 64889025

IUPAC3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid
SMILESCCn1cc(Cl)cc1C(=O)NC1(C(=O)O)CCOC1
InChIInChI=1S/C12H15ClN2O4/c1-2-15-6-8(13)5-9(15)10(16)14-12(11(17)18)3-4-19-7-12/h5-6H,2-4,7H2,1H3,(H,14,16)(H,17,18)
InChIKeyVGKMWJHQVKKJAV-UHFFFAOYSA-N
MW286.71 g/mol
LogP1.13
Rot. Bonds4

About 3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid

3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid (PubChem CID 64889025) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.71 g/mol. Its IUPAC name is 3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid
PubChem CID64889025
Molecular FormulaC12H15ClN2O4
Molecular Weight286.71 g/mol
Exact Mass286.07
IUPAC Name3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid
SMILESCCn1cc(Cl)cc1C(=O)NC1(C(=O)O)CCOC1
InChIInChI=1S/C12H15ClN2O4/c1-2-15-6-8(13)5-9(15)10(16)14-12(11(17)18)3-4-19-7-12/h5-6H,2-4,7H2,1H3,(H,14,16)(H,17,18)
InChIKeyVGKMWJHQVKKJAV-UHFFFAOYSA-N
XLogP1.13
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.71
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid?
The IUPAC name of 3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid (CID 64889025) is 3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid.
What is the SMILES notation for 3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid?
The canonical SMILES for 3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid is CCn1cc(Cl)cc1C(=O)NC1(C(=O)O)CCOC1.
What is the InChIKey of 3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid?
The InChIKey is VGKMWJHQVKKJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-2-15-6-8(13)5-9(15)10(16)14-12(11(17)18)3-4-19-7-12/h5-6H,2-4,7H2,1H3,(H,14,16)(H,17,18).
What are the key properties of 3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid?
3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid has a molecular weight of 286.71 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-1-ethylpyrrole-2-carbonyl)amino]oxolane-3-carboxylic acid is sourced from PubChem (CID 64889025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).