(3S,4S)-4-ethyl-3-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid

C9H11F4NO3 — CID 178194533

IUPAC(3S,4S)-4-ethyl-3-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
SMILESCC[C@H]1CN(C(=O)C(F)(F)F)C[C@]1(F)C(=O)O
InChIInChI=1S/C9H11F4NO3/c1-2-5-3-14(6(15)9(11,12)13)4-8(5,10)7(16)17/h5H,2-4H2,1H3,(H,16,17)/t5-,8+/m0/s1
InChIKeyLAUJNMFRLKNGQB-YLWLKBPMSA-N
MW257.18 g/mol
LogP1.21
Rot. Bonds2

About (3S,4S)-4-ethyl-3-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-ethyl-3-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid (PubChem CID 178194533) has the molecular formula C9H11F4NO3 and a molecular weight of 257.18 g/mol. Its IUPAC name is (3S,4S)-4-ethyl-3-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-ethyl-3-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
PubChem CID178194533
Molecular FormulaC9H11F4NO3
Molecular Weight257.18 g/mol
Exact Mass257.07
IUPAC Name(3S,4S)-4-ethyl-3-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
SMILESCC[C@H]1CN(C(=O)C(F)(F)F)C[C@]1(F)C(=O)O
InChIInChI=1S/C9H11F4NO3/c1-2-5-3-14(6(15)9(11,12)13)4-8(5,10)7(16)17/h5H,2-4H2,1H3,(H,16,17)/t5-,8+/m0/s1
InChIKeyLAUJNMFRLKNGQB-YLWLKBPMSA-N
XLogP1.21
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.18
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3,4-dimethylpyrrolidin-1-yl)-2,2,2-trifluoroethanone
CID 79036490
1-[3-(dimethylamino)azetidin-1-yl]-2,2,2-trifluoroethanone
CID 126719279
1-(3-ethylpiperidin-1-yl)-2,2,2-trifluoroethanone
CID 62490949
1-(8-ethyl-2,8-diazaspiro[4.5]decan-2-yl)-2,2,2-trifluoroethanone
CID 91172286
3-ethyl-4-(fluoromethyl)pyrrolidine-1,3-dicarboxylic acid
CID 91344277
2-methylpentan-2-yl (3R)-1-(2,2,2-trifluoroacetyl)piperidine-3-carboxylate
CID 102216140
1-[(6S)-6-ethyl-4-azaspiro[2.5]octan-4-yl]-2,2,2-trifluoroethanone
CID 58542340
1-[(3aS,6aR)-3a-(aminomethyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-2,2,2-trifluoroethanone
CID 164655788
2,2,2-trifluoro-1-[3-(2,2,2-trifluoro-1-hydroxyethyl)azetidin-1-yl]ethanone
CID 167715234
1-(4,4-difluoropiperidin-1-yl)-2,2,2-trifluoroethanone
CID 45081156
tert-butyl (3aS,6aR)-2-(2,2,2-trifluoroacetyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 167383689
2,2,2-trifluoro-1-[4-(1-hydroxypropyl)piperidin-1-yl]ethanone
CID 112537598

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-ethyl-3-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-ethyl-3-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid (CID 178194533) is (3S,4S)-4-ethyl-3-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-ethyl-3-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-ethyl-3-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid is CC[C@H]1CN(C(=O)C(F)(F)F)C[C@]1(F)C(=O)O.
What is the InChIKey of (3S,4S)-4-ethyl-3-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid?
The InChIKey is LAUJNMFRLKNGQB-YLWLKBPMSA-N. The full InChI is InChI=1S/C9H11F4NO3/c1-2-5-3-14(6(15)9(11,12)13)4-8(5,10)7(16)17/h5H,2-4H2,1H3,(H,16,17)/t5-,8+/m0/s1.
What are the key properties of (3S,4S)-4-ethyl-3-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-ethyl-3-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid has a molecular weight of 257.18 g/mol, XLogP of 1.21, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-ethyl-3-fluoro-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 178194533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).