ethyl 2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate

C14H21F3N2O4 — CID 122513421

IUPACethyl 2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(=O)N[C@H](C)C(F)(F)F)C1(C)C
InChIInChI=1S/C14H21F3N2O4/c1-5-23-12(22)9-6-7-19(13(9,3)4)11(21)10(20)18-8(2)14(15,16)17/h8-9H,5-7H2,1-4H3,(H,18,20)/t8-,9?/m1/s1
InChIKeyWYDPLYPWMRCCEX-VEDVMXKPSA-N
MW338.33 g/mol
LogP1.24
Rot. Bonds3

About ethyl 2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate

ethyl 2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate (PubChem CID 122513421) has the molecular formula C14H21F3N2O4 and a molecular weight of 338.33 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate
PubChem CID122513421
Molecular FormulaC14H21F3N2O4
Molecular Weight338.33 g/mol
Exact Mass338.15
IUPAC Nameethyl 2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)C(=O)N[C@H](C)C(F)(F)F)C1(C)C
InChIInChI=1S/C14H21F3N2O4/c1-5-23-12(22)9-6-7-19(13(9,3)4)11(21)10(20)18-8(2)14(15,16)17/h8-9H,5-7H2,1-4H3,(H,18,20)/t8-,9?/m1/s1
InChIKeyWYDPLYPWMRCCEX-VEDVMXKPSA-N
XLogP1.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.33
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate (CID 122513421) is ethyl 2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate is CCOC(=O)C1CCN(C(=O)C(=O)N[C@H](C)C(F)(F)F)C1(C)C.
What is the InChIKey of ethyl 2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate?
The InChIKey is WYDPLYPWMRCCEX-VEDVMXKPSA-N. The full InChI is InChI=1S/C14H21F3N2O4/c1-5-23-12(22)9-6-7-19(13(9,3)4)11(21)10(20)18-8(2)14(15,16)17/h8-9H,5-7H2,1-4H3,(H,18,20)/t8-,9?/m1/s1.
What are the key properties of ethyl 2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate?
ethyl 2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate has a molecular weight of 338.33 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-1-[2-oxo-2-[[(2R)-1,1,1-trifluoropropan-2-yl]amino]acetyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 122513421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).