2-fluoro-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one

C10H17FN2O — CID 131086425

IUPAC2-fluoro-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one
SMILESCC(C)=C(F)C(=O)N1CCNC[C@@H]1C
InChIInChI=1S/C10H17FN2O/c1-7(2)9(11)10(14)13-5-4-12-6-8(13)3/h8,12H,4-6H2,1-3H3/t8-/m0/s1
InChIKeySBFYHIRSZSLOKR-QMMMGPOBSA-N
MW200.26 g/mol
LogP1.07
Rot. Bonds1

About 2-fluoro-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one

2-fluoro-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one (PubChem CID 131086425) has the molecular formula C10H17FN2O and a molecular weight of 200.26 g/mol. Its IUPAC name is 2-fluoro-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name2-fluoro-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one
PubChem CID131086425
Molecular FormulaC10H17FN2O
Molecular Weight200.26 g/mol
Exact Mass200.13
IUPAC Name2-fluoro-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one
SMILESCC(C)=C(F)C(=O)N1CCNC[C@@H]1C
InChIInChI=1S/C10H17FN2O/c1-7(2)9(11)10(14)13-5-4-12-6-8(13)3/h8,12H,4-6H2,1-3H3/t8-/m0/s1
InChIKeySBFYHIRSZSLOKR-QMMMGPOBSA-N
XLogP1.07
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.07
H-Bond Donors ≤ 51
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-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one?
The IUPAC name of 2-fluoro-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one (CID 131086425) is 2-fluoro-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for 2-fluoro-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one?
The canonical SMILES for 2-fluoro-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one is CC(C)=C(F)C(=O)N1CCNC[C@@H]1C.
What is the InChIKey of 2-fluoro-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one?
The InChIKey is SBFYHIRSZSLOKR-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H17FN2O/c1-7(2)9(11)10(14)13-5-4-12-6-8(13)3/h8,12H,4-6H2,1-3H3/t8-/m0/s1.
What are the key properties of 2-fluoro-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one?
2-fluoro-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one has a molecular weight of 200.26 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-1-[(2S)-2-methylpiperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 131086425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).