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

C9H11F3N2O2 — CID 57362475

IUPACmethyl (2R)-2-amino-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate
SMILESCOC(=O)[C@](N)(c1cccn1C)C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-14-5-3-4-6(14)8(13,7(15)16-2)9(10,11)12/h3-5H,13H2,1-2H3/t8-/m1/s1
InChIKeyDNWANWVOESUSPM-MRVPVSSYSA-N
MW236.19 g/mol
LogP0.91
Rot. Bonds2

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

methyl (2R)-2-amino-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate (PubChem CID 57362475) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is methyl (2R)-2-amino-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-amino-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate
PubChem CID57362475
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Namemethyl (2R)-2-amino-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate
SMILESCOC(=O)[C@](N)(c1cccn1C)C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-14-5-3-4-6(14)8(13,7(15)16-2)9(10,11)12/h3-5H,13H2,1-2H3/t8-/m1/s1
InChIKeyDNWANWVOESUSPM-MRVPVSSYSA-N
XLogP0.91
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-amino-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate?
The IUPAC name of methyl (2R)-2-amino-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate (CID 57362475) is methyl (2R)-2-amino-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate.
What is the SMILES notation for methyl (2R)-2-amino-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate?
The canonical SMILES for methyl (2R)-2-amino-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate is COC(=O)[C@](N)(c1cccn1C)C(F)(F)F.
What is the InChIKey of methyl (2R)-2-amino-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate?
The InChIKey is DNWANWVOESUSPM-MRVPVSSYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-14-5-3-4-6(14)8(13,7(15)16-2)9(10,11)12/h3-5H,13H2,1-2H3/t8-/m1/s1.
What are the key properties of methyl (2R)-2-amino-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate?
methyl (2R)-2-amino-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate has a molecular weight of 236.19 g/mol, XLogP of 0.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-amino-3,3,3-trifluoro-2-(1-methylpyrrol-2-yl)propanoate is sourced from PubChem (CID 57362475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).