methyl (2R)-3,3,3-trifluoro-2-(methanesulfonamido)-2-(1-methylpyrrol-2-yl)propanoate

C10H13F3N2O4S — CID 7012579

IUPACmethyl (2R)-3,3,3-trifluoro-2-(methanesulfonamido)-2-(1-methylpyrrol-2-yl)propanoate
SMILESCOC(=O)[C@](NS(C)(=O)=O)(c1cccn1C)C(F)(F)F
InChIInChI=1S/C10H13F3N2O4S/c1-15-6-4-5-7(15)9(8(16)19-2,10(11,12)13)14-20(3,17)18/h4-6,14H,1-3H3/t9-/m1/s1
InChIKeyKYIKNGAEVVFHGI-SECBINFHSA-N
MW314.29 g/mol
LogP0.50
Rot. Bonds4

About methyl (2R)-3,3,3-trifluoro-2-(methanesulfonamido)-2-(1-methylpyrrol-2-yl)propanoate

methyl (2R)-3,3,3-trifluoro-2-(methanesulfonamido)-2-(1-methylpyrrol-2-yl)propanoate (PubChem CID 7012579) has the molecular formula C10H13F3N2O4S and a molecular weight of 314.29 g/mol. Its IUPAC name is methyl (2R)-3,3,3-trifluoro-2-(methanesulfonamido)-2-(1-methylpyrrol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-3,3,3-trifluoro-2-(methanesulfonamido)-2-(1-methylpyrrol-2-yl)propanoate
PubChem CID7012579
Molecular FormulaC10H13F3N2O4S
Molecular Weight314.29 g/mol
Exact Mass314.05
IUPAC Namemethyl (2R)-3,3,3-trifluoro-2-(methanesulfonamido)-2-(1-methylpyrrol-2-yl)propanoate
SMILESCOC(=O)[C@](NS(C)(=O)=O)(c1cccn1C)C(F)(F)F
InChIInChI=1S/C10H13F3N2O4S/c1-15-6-4-5-7(15)9(8(16)19-2,10(11,12)13)14-20(3,17)18/h4-6,14H,1-3H3/t9-/m1/s1
InChIKeyKYIKNGAEVVFHGI-SECBINFHSA-N
XLogP0.50
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.29
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Propionic acid, 3,3,3-trifluoro-2-(1-methyl-1H-pyrrol-2-yl)-2-(2,2,2-trifluoroacetylamino)-, methyl ester
CID 3419081
methyl 3,3,3-trifluoro-2-(1-methyl-1H-pyrrol-2-yl)-2-[(methylsulfonyl)amino]propanoate
CID 4620824
methyl (2R)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 7023855
ethyl 2-amino-3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propanoate
CID 74322119
methyl (2S)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 7023856
ethyl (2S)-2-amino-3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propanoate
CID 24809221
methyl (2S)-3,3,3-trifluoro-2-(methanesulfonamido)-2-(1-methylpyrrol-2-yl)propanoate
CID 40421105
Methyl 3,3,3-trifluoro-2-(1-methylpyrrol-2-YL)alaninate
CID 57362475
Methyl N-(tert-butoxycarbonyl)-3,3,3-trifluoro-2-(1-methylpyrrol-2-YL)alaninate
CID 57362476
methyl (2R)-2-(benzenesulfonamido)-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate
CID 57362478
Methyl 3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate
CID 75530456
Methyl 2-amino-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate
CID 76520234

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3,3,3-trifluoro-2-(methanesulfonamido)-2-(1-methylpyrrol-2-yl)propanoate?
The IUPAC name of methyl (2R)-3,3,3-trifluoro-2-(methanesulfonamido)-2-(1-methylpyrrol-2-yl)propanoate (CID 7012579) is methyl (2R)-3,3,3-trifluoro-2-(methanesulfonamido)-2-(1-methylpyrrol-2-yl)propanoate.
What is the SMILES notation for methyl (2R)-3,3,3-trifluoro-2-(methanesulfonamido)-2-(1-methylpyrrol-2-yl)propanoate?
The canonical SMILES for methyl (2R)-3,3,3-trifluoro-2-(methanesulfonamido)-2-(1-methylpyrrol-2-yl)propanoate is COC(=O)[C@](NS(C)(=O)=O)(c1cccn1C)C(F)(F)F.
What is the InChIKey of methyl (2R)-3,3,3-trifluoro-2-(methanesulfonamido)-2-(1-methylpyrrol-2-yl)propanoate?
The InChIKey is KYIKNGAEVVFHGI-SECBINFHSA-N. The full InChI is InChI=1S/C10H13F3N2O4S/c1-15-6-4-5-7(15)9(8(16)19-2,10(11,12)13)14-20(3,17)18/h4-6,14H,1-3H3/t9-/m1/s1.
What are the key properties of methyl (2R)-3,3,3-trifluoro-2-(methanesulfonamido)-2-(1-methylpyrrol-2-yl)propanoate?
methyl (2R)-3,3,3-trifluoro-2-(methanesulfonamido)-2-(1-methylpyrrol-2-yl)propanoate has a molecular weight of 314.29 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3,3,3-trifluoro-2-(methanesulfonamido)-2-(1-methylpyrrol-2-yl)propanoate is sourced from PubChem (CID 7012579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).