(2S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,4-dione

C13H22FN3O3 — CID 44561117

IUPAC(2S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,4-dione
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CO)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C13H22FN3O3/c14-9-3-5-16(7-9)13(20)11(15)6-12(19)17-4-1-2-10(17)8-18/h9-11,18H,1-8,15H2/t9-,10-,11-/m0/s1
InChIKeyILJYUXRUUMGHRE-DCAQKATOSA-N
MW287.33 g/mol
LogP-0.74
Rot. Bonds4

About (2S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,4-dione

(2S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,4-dione (PubChem CID 44561117) has the molecular formula C13H22FN3O3 and a molecular weight of 287.33 g/mol. Its IUPAC name is (2S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name(2S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,4-dione
PubChem CID44561117
Molecular FormulaC13H22FN3O3
Molecular Weight287.33 g/mol
Exact Mass287.16
IUPAC Name(2S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,4-dione
SMILESN[C@@H](CC(=O)N1CCC[C@H]1CO)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C13H22FN3O3/c14-9-3-5-16(7-9)13(20)11(15)6-12(19)17-4-1-2-10(17)8-18/h9-11,18H,1-8,15H2/t9-,10-,11-/m0/s1
InChIKeyILJYUXRUUMGHRE-DCAQKATOSA-N
XLogP-0.74
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.33
LogP ≤ 5-0.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,4-dione?
The IUPAC name of (2S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,4-dione (CID 44561117) is (2S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,4-dione.
What is the SMILES notation for (2S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,4-dione?
The canonical SMILES for (2S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,4-dione is N[C@@H](CC(=O)N1CCC[C@H]1CO)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of (2S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,4-dione?
The InChIKey is ILJYUXRUUMGHRE-DCAQKATOSA-N. The full InChI is InChI=1S/C13H22FN3O3/c14-9-3-5-16(7-9)13(20)11(15)6-12(19)17-4-1-2-10(17)8-18/h9-11,18H,1-8,15H2/t9-,10-,11-/m0/s1.
What are the key properties of (2S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,4-dione?
(2S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,4-dione has a molecular weight of 287.33 g/mol, XLogP of -0.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[(3S)-3-fluoropyrrolidin-1-yl]-4-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 44561117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).