methyl (2S)-1-[2-oxo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]pyrrolidine-2-carboxylate

C13H21F3N2O3 — CID 95627703

IUPACmethyl (2S)-1-[2-oxo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1CC(=O)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C13H21F3N2O3/c1-9(2)18(8-13(14,15)16)11(19)7-17-6-4-5-10(17)12(20)21-3/h9-10H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyANGJTBRFPWLUFZ-JTQLQIEISA-N
MW310.32 g/mol
LogP1.42
Rot. Bonds5

About methyl (2S)-1-[2-oxo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]pyrrolidine-2-carboxylate

methyl (2S)-1-[2-oxo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]pyrrolidine-2-carboxylate (PubChem CID 95627703) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is methyl (2S)-1-[2-oxo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-[2-oxo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]pyrrolidine-2-carboxylate
PubChem CID95627703
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Namemethyl (2S)-1-[2-oxo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1CC(=O)N(CC(F)(F)F)C(C)C
InChIInChI=1S/C13H21F3N2O3/c1-9(2)18(8-13(14,15)16)11(19)7-17-6-4-5-10(17)12(20)21-3/h9-10H,4-8H2,1-3H3/t10-/m0/s1
InChIKeyANGJTBRFPWLUFZ-JTQLQIEISA-N
XLogP1.42
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-[2-oxo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-[2-oxo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]pyrrolidine-2-carboxylate (CID 95627703) is methyl (2S)-1-[2-oxo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-[2-oxo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-[2-oxo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1CC(=O)N(CC(F)(F)F)C(C)C.
What is the InChIKey of methyl (2S)-1-[2-oxo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]pyrrolidine-2-carboxylate?
The InChIKey is ANGJTBRFPWLUFZ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-9(2)18(8-13(14,15)16)11(19)7-17-6-4-5-10(17)12(20)21-3/h9-10H,4-8H2,1-3H3/t10-/m0/s1.
What are the key properties of methyl (2S)-1-[2-oxo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]pyrrolidine-2-carboxylate?
methyl (2S)-1-[2-oxo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]pyrrolidine-2-carboxylate has a molecular weight of 310.32 g/mol, XLogP of 1.42, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-[2-oxo-2-[propan-2-yl(2,2,2-trifluoroethyl)amino]ethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 95627703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).