2-fluoro-1-[(3S)-3-methyl-4-(3-methylbutan-2-yl)piperazin-1-yl]prop-2-en-1-one

C13H23FN2O — CID 156552228

IUPAC2-fluoro-1-[(3S)-3-methyl-4-(3-methylbutan-2-yl)piperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(C(C)C(C)C)[C@@H](C)C1
InChIInChI=1S/C13H23FN2O/c1-9(2)12(5)16-7-6-15(8-10(16)3)13(17)11(4)14/h9-10,12H,4,6-8H2,1-3,5H3/t10-,12?/m0/s1
InChIKeyIDOAXGATUDDNSC-NUHJPDEHSA-N
MW242.34 g/mol
LogP2.05
Rot. Bonds3

About 2-fluoro-1-[(3S)-3-methyl-4-(3-methylbutan-2-yl)piperazin-1-yl]prop-2-en-1-one

2-fluoro-1-[(3S)-3-methyl-4-(3-methylbutan-2-yl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 156552228) has the molecular formula C13H23FN2O and a molecular weight of 242.34 g/mol. Its IUPAC name is 2-fluoro-1-[(3S)-3-methyl-4-(3-methylbutan-2-yl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-1-[(3S)-3-methyl-4-(3-methylbutan-2-yl)piperazin-1-yl]prop-2-en-1-one
PubChem CID156552228
Molecular FormulaC13H23FN2O
Molecular Weight242.34 g/mol
Exact Mass242.18
IUPAC Name2-fluoro-1-[(3S)-3-methyl-4-(3-methylbutan-2-yl)piperazin-1-yl]prop-2-en-1-one
SMILESC=C(F)C(=O)N1CCN(C(C)C(C)C)[C@@H](C)C1
InChIInChI=1S/C13H23FN2O/c1-9(2)12(5)16-7-6-15(8-10(16)3)13(17)11(4)14/h9-10,12H,4,6-8H2,1-3,5H3/t10-,12?/m0/s1
InChIKeyIDOAXGATUDDNSC-NUHJPDEHSA-N
XLogP2.05
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.34
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-1-[(3S)-3-methyl-4-(3-methylbutan-2-yl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 2-fluoro-1-[(3S)-3-methyl-4-(3-methylbutan-2-yl)piperazin-1-yl]prop-2-en-1-one (CID 156552228) is 2-fluoro-1-[(3S)-3-methyl-4-(3-methylbutan-2-yl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 2-fluoro-1-[(3S)-3-methyl-4-(3-methylbutan-2-yl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 2-fluoro-1-[(3S)-3-methyl-4-(3-methylbutan-2-yl)piperazin-1-yl]prop-2-en-1-one is C=C(F)C(=O)N1CCN(C(C)C(C)C)[C@@H](C)C1.
What is the InChIKey of 2-fluoro-1-[(3S)-3-methyl-4-(3-methylbutan-2-yl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is IDOAXGATUDDNSC-NUHJPDEHSA-N. The full InChI is InChI=1S/C13H23FN2O/c1-9(2)12(5)16-7-6-15(8-10(16)3)13(17)11(4)14/h9-10,12H,4,6-8H2,1-3,5H3/t10-,12?/m0/s1.
What are the key properties of 2-fluoro-1-[(3S)-3-methyl-4-(3-methylbutan-2-yl)piperazin-1-yl]prop-2-en-1-one?
2-fluoro-1-[(3S)-3-methyl-4-(3-methylbutan-2-yl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 242.34 g/mol, XLogP of 2.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-[(3S)-3-methyl-4-(3-methylbutan-2-yl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 156552228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).