(3S)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid

C10H14F3NO4 — CID 124689535

IUPAC(3S)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H](OCC(F)(F)F)C(=O)N1CC[C@H](C(=O)O)C1
InChIInChI=1S/C10H14F3NO4/c1-6(18-5-10(11,12)13)8(15)14-3-2-7(4-14)9(16)17/h6-7H,2-5H2,1H3,(H,16,17)/t6-,7+/m1/s1
InChIKeyAGDDDMDGXBQBAB-RQJHMYQMSA-N
MW269.22 g/mol
LogP0.89
Rot. Bonds4

About (3S)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid

(3S)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 124689535) has the molecular formula C10H14F3NO4 and a molecular weight of 269.22 g/mol. Its IUPAC name is (3S)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID124689535
Molecular FormulaC10H14F3NO4
Molecular Weight269.22 g/mol
Exact Mass269.09
IUPAC Name(3S)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid
SMILESC[C@@H](OCC(F)(F)F)C(=O)N1CC[C@H](C(=O)O)C1
InChIInChI=1S/C10H14F3NO4/c1-6(18-5-10(11,12)13)8(15)14-3-2-7(4-14)9(16)17/h6-7H,2-5H2,1H3,(H,16,17)/t6-,7+/m1/s1
InChIKeyAGDDDMDGXBQBAB-RQJHMYQMSA-N
XLogP0.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]piperidine-3-carboxylic acid
CID 124689519
(2R)-1-pyrrolidin-1-yl-2-(2,2,2-trifluoroethoxy)propan-1-one
CID 51943619
(3R)-1-[(2S)-2-[[(2S)-oxolan-2-yl]methoxy]propanoyl]pyrrolidine-3-carboxylic acid
CID 129466161
(3R)-1-[(2R)-2-cycloheptyloxypropanoyl]pyrrolidine-3-carboxylic acid
CID 124689424
1-[3-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 63030408
1-(2,2-difluoroacetyl)pyrrolidine-3-carboxylic acid
CID 103840976
1-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]-2-(2,2,2-trifluoroethoxy)propan-1-one
CID 86986083
1-[2-(2-ethoxyethoxy)propanoyl]piperidine-3-carboxylic acid
CID 119167924
1-[2-(4-methoxyphenoxy)propanoyl]pyrrolidine-3-carboxylic acid
CID 63032662
(3R)-1-[(2R)-2-methyl-3-[3-(trifluoromethyl)phenyl]propanoyl]pyrrolidine-3-carboxylic acid
CID 124692978
(3S)-1-[(2S)-2-[[(2S)-oxan-2-yl]methoxy]propanoyl]piperidine-3-carboxylic acid
CID 125118958
1-[(2R)-2-aminopentanoyl]pyrrolidine-3-carboxylic acid
CID 103848580

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid (CID 124689535) is (3S)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid is C[C@@H](OCC(F)(F)F)C(=O)N1CC[C@H](C(=O)O)C1.
What is the InChIKey of (3S)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AGDDDMDGXBQBAB-RQJHMYQMSA-N. The full InChI is InChI=1S/C10H14F3NO4/c1-6(18-5-10(11,12)13)8(15)14-3-2-7(4-14)9(16)17/h6-7H,2-5H2,1H3,(H,16,17)/t6-,7+/m1/s1.
What are the key properties of (3S)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 269.22 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2R)-2-(2,2,2-trifluoroethoxy)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124689535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).