methyl (4S)-4-acetamido-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate

C15H19F3N2O4 — CID 2222604

IUPACmethyl (4S)-4-acetamido-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C2CCCC2)C(=O)[C@]1(NC(C)=O)C(F)(F)F
InChIInChI=1S/C15H19F3N2O4/c1-8-11(12(22)24-3)14(15(16,17)18,19-9(2)21)13(23)20(8)10-6-4-5-7-10/h10H,4-7H2,1-3H3,(H,19,21)/t14-/m0/s1
InChIKeyOEFWXEBGDDLQOY-AWEZNQCLSA-N
MW348.32 g/mol
LogP1.66
Rot. Bonds3

About methyl (4S)-4-acetamido-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate

methyl (4S)-4-acetamido-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate (PubChem CID 2222604) has the molecular formula C15H19F3N2O4 and a molecular weight of 348.32 g/mol. Its IUPAC name is methyl (4S)-4-acetamido-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-acetamido-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
PubChem CID2222604
Molecular FormulaC15H19F3N2O4
Molecular Weight348.32 g/mol
Exact Mass348.13
IUPAC Namemethyl (4S)-4-acetamido-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(C)N(C2CCCC2)C(=O)[C@]1(NC(C)=O)C(F)(F)F
InChIInChI=1S/C15H19F3N2O4/c1-8-11(12(22)24-3)14(15(16,17)18,19-9(2)21)13(23)20(8)10-6-4-5-7-10/h10H,4-7H2,1-3H3,(H,19,21)/t14-/m0/s1
InChIKeyOEFWXEBGDDLQOY-AWEZNQCLSA-N
XLogP1.66
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4S)-4-acetamido-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl (4S)-4-acetamido-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate (CID 2222604) is methyl (4S)-4-acetamido-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4S)-4-acetamido-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl (4S)-4-acetamido-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate is COC(=O)C1=C(C)N(C2CCCC2)C(=O)[C@]1(NC(C)=O)C(F)(F)F.
What is the InChIKey of methyl (4S)-4-acetamido-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate?
The InChIKey is OEFWXEBGDDLQOY-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H19F3N2O4/c1-8-11(12(22)24-3)14(15(16,17)18,19-9(2)21)13(23)20(8)10-6-4-5-7-10/h10H,4-7H2,1-3H3,(H,19,21)/t14-/m0/s1.
What are the key properties of methyl (4S)-4-acetamido-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate?
methyl (4S)-4-acetamido-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate has a molecular weight of 348.32 g/mol, XLogP of 1.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-acetamido-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 2222604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).