(3S)-3-(1-fluoropropan-2-yl)-1-hexanoylazetidin-2-one

C12H20FNO2 — CID 70411378

IUPAC(3S)-3-(1-fluoropropan-2-yl)-1-hexanoylazetidin-2-one
SMILESCCCCCC(=O)N1C[C@H](C(C)CF)C1=O
InChIInChI=1S/C12H20FNO2/c1-3-4-5-6-11(15)14-8-10(12(14)16)9(2)7-13/h9-10H,3-8H2,1-2H3/t9?,10-/m1/s1
InChIKeyKSGXSNWETYDVCO-QVDQXJPCSA-N
MW229.29 g/mol
LogP2.16
Rot. Bonds6

About (3S)-3-(1-fluoropropan-2-yl)-1-hexanoylazetidin-2-one

(3S)-3-(1-fluoropropan-2-yl)-1-hexanoylazetidin-2-one (PubChem CID 70411378) has the molecular formula C12H20FNO2 and a molecular weight of 229.29 g/mol. Its IUPAC name is (3S)-3-(1-fluoropropan-2-yl)-1-hexanoylazetidin-2-one.

Molecular Properties

Compound Name(3S)-3-(1-fluoropropan-2-yl)-1-hexanoylazetidin-2-one
PubChem CID70411378
Molecular FormulaC12H20FNO2
Molecular Weight229.29 g/mol
Exact Mass229.15
IUPAC Name(3S)-3-(1-fluoropropan-2-yl)-1-hexanoylazetidin-2-one
SMILESCCCCCC(=O)N1C[C@H](C(C)CF)C1=O
InChIInChI=1S/C12H20FNO2/c1-3-4-5-6-11(15)14-8-10(12(14)16)9(2)7-13/h9-10H,3-8H2,1-2H3/t9?,10-/m1/s1
InChIKeyKSGXSNWETYDVCO-QVDQXJPCSA-N
XLogP2.16
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 19035137
1-decanoylpyrrolidin-2-one
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CID 139816789
1-butanoyl-3-tridecanoylpyrrolidine-2,4-dione
CID 72720952
1-[(3R,4R)-3-fluoro-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 146509986
1-(4-octadecanoylpiperazin-1-yl)octadecan-1-one
CID 550164
1-(2-sulfanylidene-1,3-oxazinan-3-yl)dodecan-1-one
CID 18702563
3-ethyl-1-octanoylpiperidin-4-one
CID 114508255
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]hexan-1-one
CID 79410087
9-methyl-1-pyrrolidin-1-yltetradecan-1-one
CID 91705079
1-(1-methyl-3-octadec-9-enoyl-4,5-dihydroimidazol-1-ium-2-yl)octadec-9-en-1-one;methyl sulfate
CID 173381241
3-(9H-fluoren-9-yl)-1-nonanoylpyrrolidin-2-one
CID 171352846

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-fluoropropan-2-yl)-1-hexanoylazetidin-2-one?
The IUPAC name of (3S)-3-(1-fluoropropan-2-yl)-1-hexanoylazetidin-2-one (CID 70411378) is (3S)-3-(1-fluoropropan-2-yl)-1-hexanoylazetidin-2-one.
What is the SMILES notation for (3S)-3-(1-fluoropropan-2-yl)-1-hexanoylazetidin-2-one?
The canonical SMILES for (3S)-3-(1-fluoropropan-2-yl)-1-hexanoylazetidin-2-one is CCCCCC(=O)N1C[C@H](C(C)CF)C1=O.
What is the InChIKey of (3S)-3-(1-fluoropropan-2-yl)-1-hexanoylazetidin-2-one?
The InChIKey is KSGXSNWETYDVCO-QVDQXJPCSA-N. The full InChI is InChI=1S/C12H20FNO2/c1-3-4-5-6-11(15)14-8-10(12(14)16)9(2)7-13/h9-10H,3-8H2,1-2H3/t9?,10-/m1/s1.
What are the key properties of (3S)-3-(1-fluoropropan-2-yl)-1-hexanoylazetidin-2-one?
(3S)-3-(1-fluoropropan-2-yl)-1-hexanoylazetidin-2-one has a molecular weight of 229.29 g/mol, XLogP of 2.16, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-fluoropropan-2-yl)-1-hexanoylazetidin-2-one is sourced from PubChem (CID 70411378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).