methyl (4S)-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate

C18H25F3N2O5 — CID 29063531

IUPACmethyl (4S)-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCCCCC(=O)N[C@]1(C(F)(F)F)C(=O)N(C[C@H]2CCCO2)C(C)=C1C(=O)OC
InChIInChI=1S/C18H25F3N2O5/c1-4-5-8-13(24)22-17(18(19,20)21)14(15(25)27-3)11(2)23(16(17)26)10-12-7-6-9-28-12/h12H,4-10H2,1-3H3,(H,22,24)/t12-,17+/m1/s1
InChIKeyNZEKUJBIEZGMTD-PXAZEXFGSA-N
MW406.40 g/mol
LogP2.06
Rot. Bonds7

About methyl (4S)-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate

methyl (4S)-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate (PubChem CID 29063531) has the molecular formula C18H25F3N2O5 and a molecular weight of 406.40 g/mol. Its IUPAC name is methyl (4S)-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate
PubChem CID29063531
Molecular FormulaC18H25F3N2O5
Molecular Weight406.40 g/mol
Exact Mass406.17
IUPAC Namemethyl (4S)-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate
SMILESCCCCC(=O)N[C@]1(C(F)(F)F)C(=O)N(C[C@H]2CCCO2)C(C)=C1C(=O)OC
InChIInChI=1S/C18H25F3N2O5/c1-4-5-8-13(24)22-17(18(19,20)21)14(15(25)27-3)11(2)23(16(17)26)10-12-7-6-9-28-12/h12H,4-10H2,1-3H3,(H,22,24)/t12-,17+/m1/s1
InChIKeyNZEKUJBIEZGMTD-PXAZEXFGSA-N
XLogP2.06
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (4R)-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate
CID 29063527
methyl (6S)-6-(5-bromothiophen-3-yl)-4-methyl-2-oxo-3-[[(2R)-oxolan-2-yl]methyl]-1,6-dihydropyrimidine-5-carboxylate
CID 94060116
N-[(3R)-6,6-dimethyl-2,4-dioxo-1-[[(2R)-oxolan-2-yl]methyl]-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-3,4-dimethoxybenzamide
CID 92651743
methyl 2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate
CID 2876102
methyl (4Z)-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 716005
N-[(3R)-6,6-dimethyl-2,4-dioxo-1-[[(2R)-oxolan-2-yl]methyl]-3-(trifluoromethyl)-5,7-dihydroindol-3-yl]-4-fluorobenzamide
CID 92651782
methyl (4Z)-4-[(4-ethoxyphenyl)methylidene]-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 94846922
methyl (4Z)-4-[(4-ethylphenyl)methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 1245282
methyl (4Z)-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]-4-(thiophen-2-ylmethylidene)pyrrole-3-carboxylate
CID 7325441
methyl (4R)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2S)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate;methyl (4S)-4-(4-chlorophenyl)-6-methyl-2-oxo-1-[[(2R)-oxolan-2-yl]methyl]-3,4-dihydropyridine-5-carboxylate
CID 157119414
methyl (4Z)-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxo-1-[[(2S)-oxolan-2-yl]methyl]pyrrole-3-carboxylate
CID 5397204
methyl 4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxo-1-(oxolan-2-ylmethyl)pyrrole-3-carboxylate
CID 2876067

Frequently Asked Questions

What is the IUPAC name of methyl (4S)-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate?
The IUPAC name of methyl (4S)-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate (CID 29063531) is methyl (4S)-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate.
What is the SMILES notation for methyl (4S)-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate?
The canonical SMILES for methyl (4S)-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate is CCCCC(=O)N[C@]1(C(F)(F)F)C(=O)N(C[C@H]2CCCO2)C(C)=C1C(=O)OC.
What is the InChIKey of methyl (4S)-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate?
The InChIKey is NZEKUJBIEZGMTD-PXAZEXFGSA-N. The full InChI is InChI=1S/C18H25F3N2O5/c1-4-5-8-13(24)22-17(18(19,20)21)14(15(25)27-3)11(2)23(16(17)26)10-12-7-6-9-28-12/h12H,4-10H2,1-3H3,(H,22,24)/t12-,17+/m1/s1.
What are the key properties of methyl (4S)-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate?
methyl (4S)-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate has a molecular weight of 406.40 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-2-methyl-5-oxo-1-[[(2R)-oxolan-2-yl]methyl]-4-(pentanoylamino)-4-(trifluoromethyl)pyrrole-3-carboxylate is sourced from PubChem (CID 29063531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).