(2S)-1-(4,4,4-trifluoro-3-propan-2-yloxybutanoyl)pyrrolidine-2-carboxylic acid

C12H18F3NO4 — CID 70571358

IUPAC(2S)-1-(4,4,4-trifluoro-3-propan-2-yloxybutanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)OC(CC(=O)N1CCC[C@H]1C(=O)O)C(F)(F)F
InChIInChI=1S/C12H18F3NO4/c1-7(2)20-9(12(13,14)15)6-10(17)16-5-3-4-8(16)11(18)19/h7-9H,3-6H2,1-2H3,(H,18,19)/t8-,9?/m0/s1
InChIKeyWEBXFIMSDRYKHX-IENPIDJESA-N
MW297.27 g/mol
LogP1.81
Rot. Bonds5

About (2S)-1-(4,4,4-trifluoro-3-propan-2-yloxybutanoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(4,4,4-trifluoro-3-propan-2-yloxybutanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 70571358) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is (2S)-1-(4,4,4-trifluoro-3-propan-2-yloxybutanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(4,4,4-trifluoro-3-propan-2-yloxybutanoyl)pyrrolidine-2-carboxylic acid
PubChem CID70571358
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Name(2S)-1-(4,4,4-trifluoro-3-propan-2-yloxybutanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(C)OC(CC(=O)N1CCC[C@H]1C(=O)O)C(F)(F)F
InChIInChI=1S/C12H18F3NO4/c1-7(2)20-9(12(13,14)15)6-10(17)16-5-3-4-8(16)11(18)19/h7-9H,3-6H2,1-2H3,(H,18,19)/t8-,9?/m0/s1
InChIKeyWEBXFIMSDRYKHX-IENPIDJESA-N
XLogP1.81
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 10535993
1-(3-hydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 139391002
1-[(3S,4S)-6-(2-carboxypyrrolidin-1-yl)-3,4-dihydroxy-6-oxohexanoyl]pyrrolidine-2-carboxylic acid
CID 70274252
1-(3-aminobutanoyl)piperidine-2-carboxylic acid
CID 61156814
1-[3-(propan-2-ylamino)propanoyl]pyrrolidine-2-carboxylic acid
CID 61157681
1-(2-methoxyacetyl)pyrrolidine-2-carboxylic acid
CID 16773864
(2S)-1-[3-[(2-methylpropan-2-yl)oxy]pent-4-ynoyl]pyrrolidine-2-carboxylic acid
CID 88767691
(2R)-1-[methyl(2,2,2-trifluoroethyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 55149110
(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 10861156
1-(3-methoxypropanoyl)pyrrolidine-2-carboxylic acid
CID 60759443
(2S)-1-[3-(ethylamino)butanoyl]piperidine-2-carboxylic acid
CID 66263250
(2S)-1-[5-oxo-5-(propan-2-ylamino)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119366095

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4,4,4-trifluoro-3-propan-2-yloxybutanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(4,4,4-trifluoro-3-propan-2-yloxybutanoyl)pyrrolidine-2-carboxylic acid (CID 70571358) is (2S)-1-(4,4,4-trifluoro-3-propan-2-yloxybutanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(4,4,4-trifluoro-3-propan-2-yloxybutanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(4,4,4-trifluoro-3-propan-2-yloxybutanoyl)pyrrolidine-2-carboxylic acid is CC(C)OC(CC(=O)N1CCC[C@H]1C(=O)O)C(F)(F)F.
What is the InChIKey of (2S)-1-(4,4,4-trifluoro-3-propan-2-yloxybutanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is WEBXFIMSDRYKHX-IENPIDJESA-N. The full InChI is InChI=1S/C12H18F3NO4/c1-7(2)20-9(12(13,14)15)6-10(17)16-5-3-4-8(16)11(18)19/h7-9H,3-6H2,1-2H3,(H,18,19)/t8-,9?/m0/s1.
What are the key properties of (2S)-1-(4,4,4-trifluoro-3-propan-2-yloxybutanoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(4,4,4-trifluoro-3-propan-2-yloxybutanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 297.27 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4,4,4-trifluoro-3-propan-2-yloxybutanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 70571358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).