methyl (4R)-2-methyl-5-oxo-4-(pentanoylamino)-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate

C16H23F3N2O4 — CID 42587825

IUPACmethyl (4R)-2-methyl-5-oxo-4-(pentanoylamino)-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCCCCC(=O)N[C@@]1(C(F)(F)F)C(=O)N(CCC)C(C)=C1C(=O)OC
InChIInChI=1S/C16H23F3N2O4/c1-5-7-8-11(22)20-15(16(17,18)19)12(13(23)25-4)10(3)21(9-6-2)14(15)24/h5-9H2,1-4H3,(H,20,22)/t15-/m1/s1
InChIKeyBYTISRNPSSDRQT-OAHLLOKOSA-N
MW364.36 g/mol
LogP2.29
Rot. Bonds7

About methyl (4R)-2-methyl-5-oxo-4-(pentanoylamino)-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate

methyl (4R)-2-methyl-5-oxo-4-(pentanoylamino)-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate (PubChem CID 42587825) has the molecular formula C16H23F3N2O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is methyl (4R)-2-methyl-5-oxo-4-(pentanoylamino)-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4R)-2-methyl-5-oxo-4-(pentanoylamino)-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate
PubChem CID42587825
Molecular FormulaC16H23F3N2O4
Molecular Weight364.36 g/mol
Exact Mass364.16
IUPAC Namemethyl (4R)-2-methyl-5-oxo-4-(pentanoylamino)-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCCCCC(=O)N[C@@]1(C(F)(F)F)C(=O)N(CCC)C(C)=C1C(=O)OC
InChIInChI=1S/C16H23F3N2O4/c1-5-7-8-11(22)20-15(16(17,18)19)12(13(23)25-4)10(3)21(9-6-2)14(15)24/h5-9H2,1-4H3,(H,20,22)/t15-/m1/s1
InChIKeyBYTISRNPSSDRQT-OAHLLOKOSA-N
XLogP2.29
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (4R)-2-methyl-5-oxo-4-(pentanoylamino)-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl (4R)-2-methyl-5-oxo-4-(pentanoylamino)-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate (CID 42587825) is methyl (4R)-2-methyl-5-oxo-4-(pentanoylamino)-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4R)-2-methyl-5-oxo-4-(pentanoylamino)-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl (4R)-2-methyl-5-oxo-4-(pentanoylamino)-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate is CCCCC(=O)N[C@@]1(C(F)(F)F)C(=O)N(CCC)C(C)=C1C(=O)OC.
What is the InChIKey of methyl (4R)-2-methyl-5-oxo-4-(pentanoylamino)-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate?
The InChIKey is BYTISRNPSSDRQT-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H23F3N2O4/c1-5-7-8-11(22)20-15(16(17,18)19)12(13(23)25-4)10(3)21(9-6-2)14(15)24/h5-9H2,1-4H3,(H,20,22)/t15-/m1/s1.
What are the key properties of methyl (4R)-2-methyl-5-oxo-4-(pentanoylamino)-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate?
methyl (4R)-2-methyl-5-oxo-4-(pentanoylamino)-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate has a molecular weight of 364.36 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R)-2-methyl-5-oxo-4-(pentanoylamino)-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 42587825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).