(Z)-2-fluoro-4,4-dimethyl-1-[(3S)-3-methylpyrrolidin-1-yl]pent-2-en-1-one

C12H20FNO — CID 176747008

IUPAC(Z)-2-fluoro-4,4-dimethyl-1-[(3S)-3-methylpyrrolidin-1-yl]pent-2-en-1-one
SMILESC[C@H]1CCN(C(=O)/C(F)=C/C(C)(C)C)C1
InChIInChI=1S/C12H20FNO/c1-9-5-6-14(8-9)11(15)10(13)7-12(2,3)4/h7,9H,5-6,8H2,1-4H3/b10-7-/t9-/m0/s1
InChIKeyUCRUWEGGVMXHNL-CBFJXKFUSA-N
MW213.30 g/mol
LogP2.75
Rot. Bonds1

About (Z)-2-fluoro-4,4-dimethyl-1-[(3S)-3-methylpyrrolidin-1-yl]pent-2-en-1-one

(Z)-2-fluoro-4,4-dimethyl-1-[(3S)-3-methylpyrrolidin-1-yl]pent-2-en-1-one (PubChem CID 176747008) has the molecular formula C12H20FNO and a molecular weight of 213.30 g/mol. Its IUPAC name is (Z)-2-fluoro-4,4-dimethyl-1-[(3S)-3-methylpyrrolidin-1-yl]pent-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-fluoro-4,4-dimethyl-1-[(3S)-3-methylpyrrolidin-1-yl]pent-2-en-1-one
PubChem CID176747008
Molecular FormulaC12H20FNO
Molecular Weight213.30 g/mol
Exact Mass213.15
IUPAC Name(Z)-2-fluoro-4,4-dimethyl-1-[(3S)-3-methylpyrrolidin-1-yl]pent-2-en-1-one
SMILESC[C@H]1CCN(C(=O)/C(F)=C/C(C)(C)C)C1
InChIInChI=1S/C12H20FNO/c1-9-5-6-14(8-9)11(15)10(13)7-12(2,3)4/h7,9H,5-6,8H2,1-4H3/b10-7-/t9-/m0/s1
InChIKeyUCRUWEGGVMXHNL-CBFJXKFUSA-N
XLogP2.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 (Z)-2-fluoro-4,4-dimethyl-1-[(3S)-3-methylpyrrolidin-1-yl]pent-2-en-1-one?
The IUPAC name of (Z)-2-fluoro-4,4-dimethyl-1-[(3S)-3-methylpyrrolidin-1-yl]pent-2-en-1-one (CID 176747008) is (Z)-2-fluoro-4,4-dimethyl-1-[(3S)-3-methylpyrrolidin-1-yl]pent-2-en-1-one.
What is the SMILES notation for (Z)-2-fluoro-4,4-dimethyl-1-[(3S)-3-methylpyrrolidin-1-yl]pent-2-en-1-one?
The canonical SMILES for (Z)-2-fluoro-4,4-dimethyl-1-[(3S)-3-methylpyrrolidin-1-yl]pent-2-en-1-one is C[C@H]1CCN(C(=O)/C(F)=C/C(C)(C)C)C1.
What is the InChIKey of (Z)-2-fluoro-4,4-dimethyl-1-[(3S)-3-methylpyrrolidin-1-yl]pent-2-en-1-one?
The InChIKey is UCRUWEGGVMXHNL-CBFJXKFUSA-N. The full InChI is InChI=1S/C12H20FNO/c1-9-5-6-14(8-9)11(15)10(13)7-12(2,3)4/h7,9H,5-6,8H2,1-4H3/b10-7-/t9-/m0/s1.
What are the key properties of (Z)-2-fluoro-4,4-dimethyl-1-[(3S)-3-methylpyrrolidin-1-yl]pent-2-en-1-one?
(Z)-2-fluoro-4,4-dimethyl-1-[(3S)-3-methylpyrrolidin-1-yl]pent-2-en-1-one has a molecular weight of 213.30 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-fluoro-4,4-dimethyl-1-[(3S)-3-methylpyrrolidin-1-yl]pent-2-en-1-one is sourced from PubChem (CID 176747008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).