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

C12H13FN2O6 — CID 154697917

IUPAC(2,5-dioxopyrrolidin-1-yl) [(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] carbonate
SMILESC=CC(=O)N1C[C@@H](F)[C@H](OC(=O)ON2C(=O)CCC2=O)C1
InChIInChI=1S/C12H13FN2O6/c1-2-9(16)14-5-7(13)8(6-14)20-12(19)21-15-10(17)3-4-11(15)18/h2,7-8H,1,3-6H2/t7-,8-/m1/s1
InChIKeyHMFTXDYAVPVAGY-HTQZYQBOSA-N
MW300.24 g/mol
LogP-0.06
Rot. Bonds3

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

(2,5-dioxopyrrolidin-1-yl) [(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] carbonate (PubChem CID 154697917) has the molecular formula C12H13FN2O6 and a molecular weight of 300.24 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) [(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] carbonate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) [(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] carbonate
PubChem CID154697917
Molecular FormulaC12H13FN2O6
Molecular Weight300.24 g/mol
Exact Mass300.08
IUPAC Name(2,5-dioxopyrrolidin-1-yl) [(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] carbonate
SMILESC=CC(=O)N1C[C@@H](F)[C@H](OC(=O)ON2C(=O)CCC2=O)C1
InChIInChI=1S/C12H13FN2O6/c1-2-9(16)14-5-7(13)8(6-14)20-12(19)21-15-10(17)3-4-11(15)18/h2,7-8H,1,3-6H2/t7-,8-/m1/s1
InChIKeyHMFTXDYAVPVAGY-HTQZYQBOSA-N
XLogP-0.06
TPSA93.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.24
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) [(3S)-1-prop-2-enoylpyrrolidin-3-yl] carbonate
CID 142596293
bis[(3R)-3-[(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl]-2,5-dioxopyrrolidin-1-yl] carbonate
CID 155759431
bis(bis(2,5-dioxopyrrolidin-1-yl) carbonate);carbonic acid
CID 174941778
bis(2,5-dioxopyrrolidin-1-yl) (Z)-but-2-enedioate
CID 121006912
(2,5-dioxopyrrolidin-1-yl) prop-2-enoate;phosphoric acid
CID 174926925
tert-butyl 3-(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxypyrrolidine-1-carboxylate
CID 175191066
(2,5-dioxopyrrolidin-1-yl) N-hydroxycarbamate
CID 87500433
(2,5-dioxopyrrolidin-1-yl) 1,4,7-trioxecan-9-yl carbonate
CID 25129099
methyl 1-prop-2-enoylazetidine-3-carboxylate
CID 67966191
[(3R,4S)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] N-[2-[2-(5-fluoro-2-propylphenoxy)ethoxy]ethyl]carbamate
CID 176700696
1-(3-azabicyclo[3.1.0]hexan-3-yl)prop-2-en-1-one
CID 127014556
(3aS,6aR)-2-methyl-5-prop-2-enoyl-3a,4,6,6a-tetrahydropyrrolo[3,4-c]pyrrole-1,3-dione
CID 136588917

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) [(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] carbonate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) [(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] carbonate (CID 154697917) is (2,5-dioxopyrrolidin-1-yl) [(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] carbonate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) [(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] carbonate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) [(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] carbonate is C=CC(=O)N1C[C@@H](F)[C@H](OC(=O)ON2C(=O)CCC2=O)C1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) [(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] carbonate?
The InChIKey is HMFTXDYAVPVAGY-HTQZYQBOSA-N. The full InChI is InChI=1S/C12H13FN2O6/c1-2-9(16)14-5-7(13)8(6-14)20-12(19)21-15-10(17)3-4-11(15)18/h2,7-8H,1,3-6H2/t7-,8-/m1/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) [(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] carbonate?
(2,5-dioxopyrrolidin-1-yl) [(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] carbonate has a molecular weight of 300.24 g/mol, XLogP of -0.06, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) [(3R,4R)-4-fluoro-1-prop-2-enoylpyrrolidin-3-yl] carbonate is sourced from PubChem (CID 154697917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).