2,2,2-trifluoroethyl (2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidine-1-carboxylate

C14H21F3N2O4 — CID 95244934

IUPAC2,2,2-trifluoroethyl (2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)[C@@H]2CCCN2C(=O)OCC(F)(F)F)C[C@H](C)O1
InChIInChI=1S/C14H21F3N2O4/c1-9-6-18(7-10(2)23-9)12(20)11-4-3-5-19(11)13(21)22-8-14(15,16)17/h9-11H,3-8H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyCXUWGSPDCYUCLV-AXFHLTTASA-N
MW338.33 g/mol
LogP1.79
Rot. Bonds2

About 2,2,2-trifluoroethyl (2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidine-1-carboxylate

2,2,2-trifluoroethyl (2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidine-1-carboxylate (PubChem CID 95244934) has the molecular formula C14H21F3N2O4 and a molecular weight of 338.33 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidine-1-carboxylate
PubChem CID95244934
Molecular FormulaC14H21F3N2O4
Molecular Weight338.33 g/mol
Exact Mass338.15
IUPAC Name2,2,2-trifluoroethyl (2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)[C@@H]2CCCN2C(=O)OCC(F)(F)F)C[C@H](C)O1
InChIInChI=1S/C14H21F3N2O4/c1-9-6-18(7-10(2)23-9)12(20)11-4-3-5-19(11)13(21)22-8-14(15,16)17/h9-11H,3-8H2,1-2H3/t9-,10+,11-/m0/s1
InChIKeyCXUWGSPDCYUCLV-AXFHLTTASA-N
XLogP1.79
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl (2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl (2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidine-1-carboxylate (CID 95244934) is 2,2,2-trifluoroethyl (2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl (2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl (2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidine-1-carboxylate is C[C@@H]1CN(C(=O)[C@@H]2CCCN2C(=O)OCC(F)(F)F)C[C@H](C)O1.
What is the InChIKey of 2,2,2-trifluoroethyl (2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidine-1-carboxylate?
The InChIKey is CXUWGSPDCYUCLV-AXFHLTTASA-N. The full InChI is InChI=1S/C14H21F3N2O4/c1-9-6-18(7-10(2)23-9)12(20)11-4-3-5-19(11)13(21)22-8-14(15,16)17/h9-11H,3-8H2,1-2H3/t9-,10+,11-/m0/s1.
What are the key properties of 2,2,2-trifluoroethyl (2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidine-1-carboxylate?
2,2,2-trifluoroethyl (2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidine-1-carboxylate has a molecular weight of 338.33 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (2S)-2-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 95244934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).