(E)-5-(4-amino-4-fluoropyrrolidin-2-yl)pent-3-en-2-one

C9H15FN2O — CID 177231343

IUPAC(E)-5-(4-amino-4-fluoropyrrolidin-2-yl)pent-3-en-2-one
SMILESCC(=O)/C=C/CC1CC(N)(F)CN1
InChIInChI=1S/C9H15FN2O/c1-7(13)3-2-4-8-5-9(10,11)6-12-8/h2-3,8,12H,4-6,11H2,1H3/b3-2+
InChIKeyBPFKHAVHVKMOOS-NSCUHMNNSA-N
MW186.23 g/mol
LogP0.51
Rot. Bonds3

About (E)-5-(4-amino-4-fluoropyrrolidin-2-yl)pent-3-en-2-one

(E)-5-(4-amino-4-fluoropyrrolidin-2-yl)pent-3-en-2-one (PubChem CID 177231343) has the molecular formula C9H15FN2O and a molecular weight of 186.23 g/mol. Its IUPAC name is (E)-5-(4-amino-4-fluoropyrrolidin-2-yl)pent-3-en-2-one.

Molecular Properties

Compound Name(E)-5-(4-amino-4-fluoropyrrolidin-2-yl)pent-3-en-2-one
PubChem CID177231343
Molecular FormulaC9H15FN2O
Molecular Weight186.23 g/mol
Exact Mass186.12
IUPAC Name(E)-5-(4-amino-4-fluoropyrrolidin-2-yl)pent-3-en-2-one
SMILESCC(=O)/C=C/CC1CC(N)(F)CN1
InChIInChI=1S/C9H15FN2O/c1-7(13)3-2-4-8-5-9(10,11)6-12-8/h2-3,8,12H,4-6,11H2,1H3/b3-2+
InChIKeyBPFKHAVHVKMOOS-NSCUHMNNSA-N
XLogP0.51
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(E)-1-(4-fluoropyrrolidin-2-yl)but-2-en-1-one
CID 177054869
(E)-5-(4,4-difluoropyrrolidin-2-yl)pent-3-en-2-one
CID 177231005
(E)-5-[(2S)-4,4-difluoropyrrolidin-2-yl]pent-3-en-2-one
CID 177231188
(E)-4-(4-fluoropyrrolidin-2-yl)but-3-en-2-one
CID 177231272
(E)-5-(5-amino-5-fluoropiperidin-2-yl)pent-3-en-2-one
CID 177231499
(E)-5-[(2R)-4,4-difluoropyrrolidin-2-yl]pent-3-en-2-one
CID 177231675
(E)-4-[(2R,4S)-4-fluoropyrrolidin-2-yl]but-3-en-2-one
CID 177231878
(E)-4-pyrrolidin-2-ylbut-3-en-2-one
CID 10866406
1-Pyrrolidin-2-ylpent-1-en-3-one
CID 91022944
(E)-1-pyrrolidin-2-ylpent-1-en-3-one
CID 135183605
3-fluoropyrrolidin-3-amine;(E)-pent-3-en-2-one
CID 177230465
(E)-4-[(2S)-pyrrolidin-2-yl]but-3-en-2-one
CID 177230680

Frequently Asked Questions

What is the IUPAC name of (E)-5-(4-amino-4-fluoropyrrolidin-2-yl)pent-3-en-2-one?
The IUPAC name of (E)-5-(4-amino-4-fluoropyrrolidin-2-yl)pent-3-en-2-one (CID 177231343) is (E)-5-(4-amino-4-fluoropyrrolidin-2-yl)pent-3-en-2-one.
What is the SMILES notation for (E)-5-(4-amino-4-fluoropyrrolidin-2-yl)pent-3-en-2-one?
The canonical SMILES for (E)-5-(4-amino-4-fluoropyrrolidin-2-yl)pent-3-en-2-one is CC(=O)/C=C/CC1CC(N)(F)CN1.
What is the InChIKey of (E)-5-(4-amino-4-fluoropyrrolidin-2-yl)pent-3-en-2-one?
The InChIKey is BPFKHAVHVKMOOS-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H15FN2O/c1-7(13)3-2-4-8-5-9(10,11)6-12-8/h2-3,8,12H,4-6,11H2,1H3/b3-2+.
What are the key properties of (E)-5-(4-amino-4-fluoropyrrolidin-2-yl)pent-3-en-2-one?
(E)-5-(4-amino-4-fluoropyrrolidin-2-yl)pent-3-en-2-one has a molecular weight of 186.23 g/mol, XLogP of 0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(4-amino-4-fluoropyrrolidin-2-yl)pent-3-en-2-one is sourced from PubChem (CID 177231343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).