methyl (2S,3S)-2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-3-methylpentanoate

C20H25FN2O3 — CID 51127982

IUPACmethyl (2S,3S)-2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)c1cc(C)n(-c2ccccc2F)c1C)C(=O)OC
InChIInChI=1S/C20H25FN2O3/c1-6-12(2)18(20(25)26-5)22-19(24)15-11-13(3)23(14(15)4)17-10-8-7-9-16(17)21/h7-12,18H,6H2,1-5H3,(H,22,24)/t12-,18-/m0/s1
InChIKeyJYXDLYLBFWCYKA-SGTLLEGYSA-N
MW360.43 g/mol
LogP3.55
Rot. Bonds6

About methyl (2S,3S)-2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-3-methylpentanoate

methyl (2S,3S)-2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-3-methylpentanoate (PubChem CID 51127982) has the molecular formula C20H25FN2O3 and a molecular weight of 360.43 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-3-methylpentanoate
PubChem CID51127982
Molecular FormulaC20H25FN2O3
Molecular Weight360.43 g/mol
Exact Mass360.18
IUPAC Namemethyl (2S,3S)-2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)c1cc(C)n(-c2ccccc2F)c1C)C(=O)OC
InChIInChI=1S/C20H25FN2O3/c1-6-12(2)18(20(25)26-5)22-19(24)15-11-13(3)23(14(15)4)17-10-8-7-9-16(17)21/h7-12,18H,6H2,1-5H3,(H,22,24)/t12-,18-/m0/s1
InChIKeyJYXDLYLBFWCYKA-SGTLLEGYSA-N
XLogP3.55
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-3-methylpentanoate (CID 51127982) is methyl (2S,3S)-2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)c1cc(C)n(-c2ccccc2F)c1C)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-3-methylpentanoate?
The InChIKey is JYXDLYLBFWCYKA-SGTLLEGYSA-N. The full InChI is InChI=1S/C20H25FN2O3/c1-6-12(2)18(20(25)26-5)22-19(24)15-11-13(3)23(14(15)4)17-10-8-7-9-16(17)21/h7-12,18H,6H2,1-5H3,(H,22,24)/t12-,18-/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-3-methylpentanoate?
methyl (2S,3S)-2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-3-methylpentanoate has a molecular weight of 360.43 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]amino]-3-methylpentanoate is sourced from PubChem (CID 51127982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).