bis[(3R)-3-[(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl] carbonate

C23H24F2N4O9 — CID 155759431

IUPACbis[(3R)-3-[(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl] carbonate
SMILESC=CC(=O)N1C[C@@H]([C@H]2CC(=O)N(OC(=O)ON3C(=O)C[C@H]([C@@H]4CN(C(=O)C=C)C[C@@H]4F)C3=O)C2=O)[C@@H](F)C1
InChIInChI=1S/C23H24F2N4O9/c1-3-17(30)26-7-13(15(24)9-26)11-5-19(32)28(21(11)34)37-23(36)38-29-20(33)6-12(22(29)35)14-8-27(10-16(14)25)18(31)4-2/h3-4,11-16H,1-2,5-10H2/t11-,12-,13+,14+,15+,16+/m1/s1
InChIKeyAYHHLMSAKGGADX-LGFJLYTPSA-N
MW538.46 g/mol
LogP-0.32
Rot. Bonds6

About bis[(3R)-3-[(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl] carbonate

bis[(3R)-3-[(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl] carbonate (PubChem CID 155759431) has the molecular formula C23H24F2N4O9 and a molecular weight of 538.46 g/mol. Its IUPAC name is bis[(3R)-3-[(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl] carbonate.

Molecular Properties

Compound Namebis[(3R)-3-[(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl] carbonate
PubChem CID155759431
Molecular FormulaC23H24F2N4O9
Molecular Weight538.46 g/mol
Exact Mass538.15
IUPAC Namebis[(3R)-3-[(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl] carbonate
SMILESC=CC(=O)N1C[C@@H]([C@H]2CC(=O)N(OC(=O)ON3C(=O)C[C@H]([C@@H]4CN(C(=O)C=C)C[C@@H]4F)C3=O)C2=O)[C@@H](F)C1
InChIInChI=1S/C23H24F2N4O9/c1-3-17(30)26-7-13(15(24)9-26)11-5-19(32)28(21(11)34)37-23(36)38-29-20(33)6-12(22(29)35)14-8-27(10-16(14)25)18(31)4-2/h3-4,11-16H,1-2,5-10H2/t11-,12-,13+,14+,15+,16+/m1/s1
InChIKeyAYHHLMSAKGGADX-LGFJLYTPSA-N
XLogP-0.32
TPSA150.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.46
LogP ≤ 5-0.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze bis[(3R)-3-[(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl] carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2,5-dioxopyrrolidin-1-yl) [(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] carbonate
CID 154697917
(3aS,6aR)-2-methyl-5-prop-2-enoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 136588917
(2,5-dioxopyrrolidin-1-yl) [(3S)-1-prop-2-enoylpyrrolidin-3-yl] carbonate
CID 142596293
1-(4-azatricyclo[5.2.1.02,6]decan-4-yl)prop-2-en-1-one
CID 130754641
1-(6-propan-2-yl-3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
CID 177272460
1-(3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
CID 127014556
methyl 1-prop-2-enoylazetidine-3-carboxylate
CID 67966191
[(3S)-2,5-dioxo-3-(oxolan-3-yl)pyrrolidin-1-yl] hydrogen carbonate
CID 87110275
3-(1-methoxy-2,5-dioxopyrrolidin-3-yl)oxane-4-carboxylic acid
CID 163541554
1-[(3S,4S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]pyrrolidin-1-yl]prop-2-en-1-one
CID 102367454
1-(3-imidazol-1-ylazetidin-1-yl)prop-2-en-1-one
CID 167872265
1-(3-hydroxy-4-methylpyrrolidin-1-yl)prop-2-en-1-one
CID 127008920

Frequently Asked Questions

What is the IUPAC name of bis[(3R)-3-[(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl] carbonate?
The IUPAC name of bis[(3R)-3-[(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl] carbonate (CID 155759431) is bis[(3R)-3-[(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl] carbonate.
What is the SMILES notation for bis[(3R)-3-[(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl] carbonate?
The canonical SMILES for bis[(3R)-3-[(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl] carbonate is C=CC(=O)N1C[C@@H]([C@H]2CC(=O)N(OC(=O)ON3C(=O)C[C@H]([C@@H]4CN(C(=O)C=C)C[C@@H]4F)C3=O)C2=O)[C@@H](F)C1.
What is the InChIKey of bis[(3R)-3-[(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl] carbonate?
The InChIKey is AYHHLMSAKGGADX-LGFJLYTPSA-N. The full InChI is InChI=1S/C23H24F2N4O9/c1-3-17(30)26-7-13(15(24)9-26)11-5-19(32)28(21(11)34)37-23(36)38-29-20(33)6-12(22(29)35)14-8-27(10-16(14)25)18(31)4-2/h3-4,11-16H,1-2,5-10H2/t11-,12-,13+,14+,15+,16+/m1/s1.
What are the key properties of bis[(3R)-3-[(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl] carbonate?
bis[(3R)-3-[(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl] carbonate has a molecular weight of 538.46 g/mol, XLogP of -0.32, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3R)-3-[(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl] carbonate is sourced from PubChem (CID 155759431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).