ethyl (2S)-2-amino-3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propanoate

C9H11F3N2O2 — CID 24809221

IUPACethyl (2S)-2-amino-3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propanoate
SMILESCCOC(=O)[C@@](N)(c1ccc[nH]1)C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-2-16-7(15)8(13,9(10,11)12)6-4-3-5-14-6/h3-5,14H,2,13H2,1H3/t8-/m0/s1
InChIKeyGTDVEJWKDFDWHN-QMMMGPOBSA-N
MW236.19 g/mol
LogP1.29
Rot. Bonds3

About ethyl (2S)-2-amino-3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propanoate

ethyl (2S)-2-amino-3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propanoate (PubChem CID 24809221) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is ethyl (2S)-2-amino-3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-amino-3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propanoate
PubChem CID24809221
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Nameethyl (2S)-2-amino-3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propanoate
SMILESCCOC(=O)[C@@](N)(c1ccc[nH]1)C(F)(F)F
InChIInChI=1S/C9H11F3N2O2/c1-2-16-7(15)8(13,9(10,11)12)6-4-3-5-14-6/h3-5,14H,2,13H2,1H3/t8-/m0/s1
InChIKeyGTDVEJWKDFDWHN-QMMMGPOBSA-N
XLogP1.29
TPSA68.11 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(1H-pyrrol-2-yl)acetate
CID 220944
Ethyl 3,3,3-trifluoro-2-hydroxy-2-(1H-pyrrol-2-yl)propanoate
CID 11651605
Ethyl 2,2-difluoro-2-(1-methylpyrrol-2-yl)acetate
CID 11229456
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
Ethyl 2-(2-pyrrolyl)-1-pyrroline-5-carboxylate
CID 4548228
sodium 2-amino-3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propanoate
CID 121552854
ethyl (2S)-3,3,3-trifluoro-2-hydroxy-2-(1H-pyrrol-2-yl)propanoate
CID 10537824
2,2,2-trifluoroethyl 2-(1-methyl-1H-pyrrol-2-yl)acetate
CID 134817681
diethyl 2-(1H-pyrrol-2-yl)-2-[(2,2,2-trifluoroacetyl)amino]propanedioate
CID 164675738
ethyl 2-(3-ethyl-1H-pyrrol-2-yl)acetate
CID 11206145
tert-Butyl 2-(2-Pyrrolyl)acetate
CID 10352304

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-amino-3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propanoate?
The IUPAC name of ethyl (2S)-2-amino-3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propanoate (CID 24809221) is ethyl (2S)-2-amino-3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propanoate.
What is the SMILES notation for ethyl (2S)-2-amino-3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propanoate?
The canonical SMILES for ethyl (2S)-2-amino-3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propanoate is CCOC(=O)[C@@](N)(c1ccc[nH]1)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-amino-3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propanoate?
The InChIKey is GTDVEJWKDFDWHN-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-2-16-7(15)8(13,9(10,11)12)6-4-3-5-14-6/h3-5,14H,2,13H2,1H3/t8-/m0/s1.
What are the key properties of ethyl (2S)-2-amino-3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propanoate?
ethyl (2S)-2-amino-3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propanoate has a molecular weight of 236.19 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-amino-3,3,3-trifluoro-2-(1H-pyrrol-2-yl)propanoate is sourced from PubChem (CID 24809221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).