(2,5-dioxopyrrolidin-1-yl) N-[(1R)-2-methyl-1-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propyl]carbamate;2,2,2-trifluoroacetate

C16H23F3N4O7 — CID 11453473

IUPAC(2,5-dioxopyrrolidin-1-yl) N-[(1R)-2-methyl-1-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propyl]carbamate;2,2,2-trifluoroacetate
SMILESCC(C)[C@@H](NC(=O)ON1C(=O)CCC1=O)NC(=O)[C@@H]1CCC[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H22N4O5.C2HF3O2/c1-8(2)12(16-13(21)9-4-3-7-15-9)17-14(22)23-18-10(19)5-6-11(18)20;3-2(4,5)1(6)7/h8-9,12,15H,3-7H2,1-2H3,(H,16,21)(H,17,22);(H,6,7)/t9-,12+;/m0./s1
InChIKeyLXEYITUCALDSJX-PKKHVXKMSA-N
MW440.38 g/mol
LogP-2.10
Rot. Bonds5

About (2,5-dioxopyrrolidin-1-yl) N-[(1R)-2-methyl-1-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propyl]carbamate;2,2,2-trifluoroacetate

(2,5-dioxopyrrolidin-1-yl) N-[(1R)-2-methyl-1-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propyl]carbamate;2,2,2-trifluoroacetate (PubChem CID 11453473) has the molecular formula C16H23F3N4O7 and a molecular weight of 440.38 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) N-[(1R)-2-methyl-1-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propyl]carbamate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) N-[(1R)-2-methyl-1-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propyl]carbamate;2,2,2-trifluoroacetate
PubChem CID11453473
Molecular FormulaC16H23F3N4O7
Molecular Weight440.38 g/mol
Exact Mass440.15
IUPAC Name(2,5-dioxopyrrolidin-1-yl) N-[(1R)-2-methyl-1-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propyl]carbamate;2,2,2-trifluoroacetate
SMILESCC(C)[C@@H](NC(=O)ON1C(=O)CCC1=O)NC(=O)[C@@H]1CCC[NH2+]1.O=C([O-])C(F)(F)F
InChIInChI=1S/C14H22N4O5.C2HF3O2/c1-8(2)12(16-13(21)9-4-3-7-15-9)17-14(22)23-18-10(19)5-6-11(18)20;3-2(4,5)1(6)7/h8-9,12,15H,3-7H2,1-2H3,(H,16,21)(H,17,22);(H,6,7)/t9-,12+;/m0./s1
InChIKeyLXEYITUCALDSJX-PKKHVXKMSA-N
XLogP-2.10
TPSA161.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.38
LogP ≤ 5-2.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) N-(2-methyl-1-propan-2-yloxypropan-2-yl)carbamate
CID 139347516
(2,5-dioxopyrrolidin-1-yl) 2,2,2-trifluoroacetate
CID 10867564
(2,5-dioxopyrrolidin-1-yl) N-[3-methyl-2-(methylamino)butyl]carbamate
CID 21030159
(2,5-dioxopyrrolidin-1-yl) N-hydroxycarbamate
CID 87500433
(2,5-dioxopyrrolidin-1-yl) 2-(2-methylpropanoylamino)propanoate
CID 58554575
(2,5-dioxopyrrolidin-1-yl) (2S)-2-[[(2S)-2-hydroxy-3-methylbutanoyl]amino]propanoate
CID 148858407
(2,5-dioxopyrrolidin-1-yl) N-[2-(methylamino)cyclohexyl]carbamate;(2,5-dioxopyrrolidin-1-yl) N-[2-(methylamino)cyclopentyl]carbamate;bis((2,5-dioxopyrrolidin-1-yl) N-methylcarbamate)
CID 159685030
(2,5-dioxopyrrolidin-1-yl) N,N-bis(2-chloroethyl)carbamate
CID 13111905
2-chloro-3-methylbutane;(2,5-dioxopyrrolidin-1-yl) 2-methylpropanoate
CID 158531615
(2,5-dioxopyrrolidin-1-yl) 3-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]-2-methylbutanoate
CID 130251799
bis[1-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxy-2-methylpropyl] butanedioate
CID 140651778
bis(2,5-dioxopyrrolidin-1-yl) 2-acetamidobutanedioate
CID 147117897

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) N-[(1R)-2-methyl-1-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propyl]carbamate;2,2,2-trifluoroacetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) N-[(1R)-2-methyl-1-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propyl]carbamate;2,2,2-trifluoroacetate (CID 11453473) is (2,5-dioxopyrrolidin-1-yl) N-[(1R)-2-methyl-1-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propyl]carbamate;2,2,2-trifluoroacetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) N-[(1R)-2-methyl-1-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propyl]carbamate;2,2,2-trifluoroacetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) N-[(1R)-2-methyl-1-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propyl]carbamate;2,2,2-trifluoroacetate is CC(C)[C@@H](NC(=O)ON1C(=O)CCC1=O)NC(=O)[C@@H]1CCC[NH2+]1.O=C([O-])C(F)(F)F.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) N-[(1R)-2-methyl-1-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propyl]carbamate;2,2,2-trifluoroacetate?
The InChIKey is LXEYITUCALDSJX-PKKHVXKMSA-N. The full InChI is InChI=1S/C14H22N4O5.C2HF3O2/c1-8(2)12(16-13(21)9-4-3-7-15-9)17-14(22)23-18-10(19)5-6-11(18)20;3-2(4,5)1(6)7/h8-9,12,15H,3-7H2,1-2H3,(H,16,21)(H,17,22);(H,6,7)/t9-,12+;/m0./s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) N-[(1R)-2-methyl-1-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propyl]carbamate;2,2,2-trifluoroacetate?
(2,5-dioxopyrrolidin-1-yl) N-[(1R)-2-methyl-1-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propyl]carbamate;2,2,2-trifluoroacetate has a molecular weight of 440.38 g/mol, XLogP of -2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) N-[(1R)-2-methyl-1-[[(2S)-pyrrolidin-1-ium-2-carbonyl]amino]propyl]carbamate;2,2,2-trifluoroacetate is sourced from PubChem (CID 11453473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).