(2S,4S)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid

C10H15F3N2O5 — CID 64714312

IUPAC(2S,4S)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C10H15F3N2O5/c11-10(12,13)5-20-2-1-14-9(19)15-4-6(16)3-7(15)8(17)18/h6-7,16H,1-5H2,(H,14,19)(H,17,18)/t6-,7-/m0/s1
InChIKeyYJTIMNVFMWHKBG-BQBZGAKWSA-N
MW300.23 g/mol
LogP-0.21
Rot. Bonds5

About (2S,4S)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 64714312) has the molecular formula C10H15F3N2O5 and a molecular weight of 300.23 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID64714312
Molecular FormulaC10H15F3N2O5
Molecular Weight300.23 g/mol
Exact Mass300.09
IUPAC Name(2S,4S)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](O)CN1C(=O)NCCOCC(F)(F)F
InChIInChI=1S/C10H15F3N2O5/c11-10(12,13)5-20-2-1-14-9(19)15-4-6(16)3-7(15)8(17)18/h6-7,16H,1-5H2,(H,14,19)(H,17,18)/t6-,7-/m0/s1
InChIKeyYJTIMNVFMWHKBG-BQBZGAKWSA-N
XLogP-0.21
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.23
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 64714312) is (2S,4S)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](O)CN1C(=O)NCCOCC(F)(F)F.
What is the InChIKey of (2S,4S)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is YJTIMNVFMWHKBG-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H15F3N2O5/c11-10(12,13)5-20-2-1-14-9(19)15-4-6(16)3-7(15)8(17)18/h6-7,16H,1-5H2,(H,14,19)(H,17,18)/t6-,7-/m0/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 300.23 g/mol, XLogP of -0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 64714312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).