(2R)-1-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]pyrrolidine-2-carboxylic acid

C9H14F3NO5S — CID 122069617

IUPAC(2R)-1-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1S(=O)(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H14F3NO5S/c10-9(11,12)6-18-4-5-19(16,17)13-3-1-2-7(13)8(14)15/h7H,1-6H2,(H,14,15)/t7-/m1/s1
InChIKeyDNRQDHWGGFHKPX-SSDOTTSWSA-N
MW305.27 g/mol
LogP0.44
Rot. Bonds6

About (2R)-1-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]pyrrolidine-2-carboxylic acid

(2R)-1-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]pyrrolidine-2-carboxylic acid (PubChem CID 122069617) has the molecular formula C9H14F3NO5S and a molecular weight of 305.27 g/mol. Its IUPAC name is (2R)-1-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]pyrrolidine-2-carboxylic acid
PubChem CID122069617
Molecular FormulaC9H14F3NO5S
Molecular Weight305.27 g/mol
Exact Mass305.05
IUPAC Name(2R)-1-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCN1S(=O)(=O)CCOCC(F)(F)F
InChIInChI=1S/C9H14F3NO5S/c10-9(11,12)6-18-4-5-19(16,17)13-3-1-2-7(13)8(14)15/h7H,1-6H2,(H,14,15)/t7-/m1/s1
InChIKeyDNRQDHWGGFHKPX-SSDOTTSWSA-N
XLogP0.44
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.27
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-(2-ethoxyethylsulfonyl)piperidine-2-carboxylic acid
CID 66263402
(2S)-1-propylsulfonylpyrrolidine-2-carboxylic acid
CID 7131642
1-[2-[2-(1,3-dioxoisoindol-2-yl)ethoxy]ethylsulfonyl]pyrrolidine-2-carboxylic acid
CID 122068613
1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 63833712
1-(2-propan-2-yloxyethylsulfonyl)azepane-2-carboxylic acid
CID 79594113
(2S,3S)-1-[2-(2-methoxyethoxy)ethylsulfonyl]-2-methylpiperidine-3-carboxylic acid
CID 122105158
(2R)-1-(3-methylbutylsulfonyl)pyrrolidine-2-carboxylic acid
CID 78952354
(2S,3S)-1-(2-ethoxyethylsulfonyl)-2-methylpiperidine-3-carboxylic acid
CID 122105232
(2R)-1-[2-(1-methylcyclopropyl)ethylsulfonyl]pyrrolidine-2-carboxylic acid
CID 122069658
2-(2,2,2-trifluoroethoxy)ethyl (2S)-1-methylsulfonylpiperidine-2-carboxylate
CID 95313558
(2S)-1-(3-cyano-3-methylbutyl)sulfonylpyrrolidine-2-carboxylic acid
CID 122069762
(2S)-1-prop-2-enylsulfonylpyrrolidine-2-carboxylic acid
CID 79673182

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]pyrrolidine-2-carboxylic acid (CID 122069617) is (2R)-1-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@H]1CCCN1S(=O)(=O)CCOCC(F)(F)F.
What is the InChIKey of (2R)-1-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DNRQDHWGGFHKPX-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H14F3NO5S/c10-9(11,12)6-18-4-5-19(16,17)13-3-1-2-7(13)8(14)15/h7H,1-6H2,(H,14,15)/t7-/m1/s1.
What are the key properties of (2R)-1-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]pyrrolidine-2-carboxylic acid?
(2R)-1-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 305.27 g/mol, XLogP of 0.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[2-(2,2,2-trifluoroethoxy)ethylsulfonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122069617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).