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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Related Compounds

methyl 4-acetamido-2-methyl-5-oxo-1-propyl-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 17382908
methyl (4S)-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 29063531
methyl (4R)-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 29063527
N-[(3S)-4-acetyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]pentanamide
CID 42587829
N-[(3S)-4-acetyl-1-butyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-4-tert-butylbenzamide
CID 29064217
methyl (4R)-4-acetamido-1-benzyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 7320245
methyl 4-[(2-fluorobenzoyl)amino]-2-methyl-5-oxo-1-(2-phenylethyl)-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 4915972
N-[4-cyano-5-methyl-2-oxo-3-(trifluoromethyl)-1H-pyrrol-3-yl]pentanamide
CID 46500723
methyl (4S)-4-acetamido-1-cyclopentyl-2-methyl-5-oxo-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 2222604
N-[(3S)-4-benzoyl-1-benzyl-5-methyl-2-oxo-3-(trifluoromethyl)pyrrol-3-yl]-3-phenylpropanamide
CID 92651857
N-[(3S)-1-benzyl-2,4-dioxo-3-(trifluoromethyl)-6,7-dihydro-5H-indol-3-yl]pentanamide
CID 92651778
methyl (4R)-4-(cyclopropanecarbonylamino)-2-methyl-5-oxo-1-propan-2-yl-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 41024952

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).