1-[(3S)-1,2-dioxo-1-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide

C13H20F3N3O3 — CID 140608854

IUPAC1-[(3S)-1,2-dioxo-1-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide
SMILESCCC[C@@H](C(=O)C(=O)NCC(F)(F)F)N1CCCC1C(N)=O
InChIInChI=1S/C13H20F3N3O3/c1-2-4-8(19-6-3-5-9(19)11(17)21)10(20)12(22)18-7-13(14,15)16/h8-9H,2-7H2,1H3,(H2,17,21)(H,18,22)/t8-,9?/m0/s1
InChIKeyIBAIXKANWDASKZ-IENPIDJESA-N
MW323.32 g/mol
LogP0.35
Rot. Bonds7

About 1-[(3S)-1,2-dioxo-1-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide

1-[(3S)-1,2-dioxo-1-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide (PubChem CID 140608854) has the molecular formula C13H20F3N3O3 and a molecular weight of 323.32 g/mol. Its IUPAC name is 1-[(3S)-1,2-dioxo-1-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-[(3S)-1,2-dioxo-1-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide
PubChem CID140608854
Molecular FormulaC13H20F3N3O3
Molecular Weight323.32 g/mol
Exact Mass323.15
IUPAC Name1-[(3S)-1,2-dioxo-1-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide
SMILESCCC[C@@H](C(=O)C(=O)NCC(F)(F)F)N1CCCC1C(N)=O
InChIInChI=1S/C13H20F3N3O3/c1-2-4-8(19-6-3-5-9(19)11(17)21)10(20)12(22)18-7-13(14,15)16/h8-9H,2-7H2,1H3,(H2,17,21)(H,18,22)/t8-,9?/m0/s1
InChIKeyIBAIXKANWDASKZ-IENPIDJESA-N
XLogP0.35
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 50.35
H-Bond Donors ≤ 52
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 1-[(3S)-1,2-dioxo-1-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The IUPAC name of 1-[(3S)-1,2-dioxo-1-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide (CID 140608854) is 1-[(3S)-1,2-dioxo-1-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-[(3S)-1,2-dioxo-1-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for 1-[(3S)-1,2-dioxo-1-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide is CCC[C@@H](C(=O)C(=O)NCC(F)(F)F)N1CCCC1C(N)=O.
What is the InChIKey of 1-[(3S)-1,2-dioxo-1-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
The InChIKey is IBAIXKANWDASKZ-IENPIDJESA-N. The full InChI is InChI=1S/C13H20F3N3O3/c1-2-4-8(19-6-3-5-9(19)11(17)21)10(20)12(22)18-7-13(14,15)16/h8-9H,2-7H2,1H3,(H2,17,21)(H,18,22)/t8-,9?/m0/s1.
What are the key properties of 1-[(3S)-1,2-dioxo-1-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide?
1-[(3S)-1,2-dioxo-1-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 323.32 g/mol, XLogP of 0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1,2-dioxo-1-(2,2,2-trifluoroethylamino)hexan-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 140608854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).