(2R)-1-[(2S,4S)-2-acetyl-4-fluoropyrrolidin-1-yl]-2-methyl-3-propylhexan-1-one

C16H28FNO2 — CID 143953687

IUPAC(2R)-1-[(2S,4S)-2-acetyl-4-fluoropyrrolidin-1-yl]-2-methyl-3-propylhexan-1-one
SMILESCCCC(CCC)[C@@H](C)C(=O)N1C[C@@H](F)C[C@H]1C(C)=O
InChIInChI=1S/C16H28FNO2/c1-5-7-13(8-6-2)11(3)16(20)18-10-14(17)9-15(18)12(4)19/h11,13-15H,5-10H2,1-4H3/t11-,14+,15+/m1/s1
InChIKeyMEURUTSINPSBEV-UGFHNGPFSA-N
MW285.40 g/mol
LogP3.37
Rot. Bonds7

About (2R)-1-[(2S,4S)-2-acetyl-4-fluoropyrrolidin-1-yl]-2-methyl-3-propylhexan-1-one

(2R)-1-[(2S,4S)-2-acetyl-4-fluoropyrrolidin-1-yl]-2-methyl-3-propylhexan-1-one (PubChem CID 143953687) has the molecular formula C16H28FNO2 and a molecular weight of 285.40 g/mol. Its IUPAC name is (2R)-1-[(2S,4S)-2-acetyl-4-fluoropyrrolidin-1-yl]-2-methyl-3-propylhexan-1-one.

Molecular Properties

Compound Name(2R)-1-[(2S,4S)-2-acetyl-4-fluoropyrrolidin-1-yl]-2-methyl-3-propylhexan-1-one
PubChem CID143953687
Molecular FormulaC16H28FNO2
Molecular Weight285.40 g/mol
Exact Mass285.21
IUPAC Name(2R)-1-[(2S,4S)-2-acetyl-4-fluoropyrrolidin-1-yl]-2-methyl-3-propylhexan-1-one
SMILESCCCC(CCC)[C@@H](C)C(=O)N1C[C@@H](F)C[C@H]1C(C)=O
InChIInChI=1S/C16H28FNO2/c1-5-7-13(8-6-2)11(3)16(20)18-10-14(17)9-15(18)12(4)19/h11,13-15H,5-10H2,1-4H3/t11-,14+,15+/m1/s1
InChIKeyMEURUTSINPSBEV-UGFHNGPFSA-N
XLogP3.37
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(2S,4S)-2-acetyl-4-fluoropyrrolidin-1-yl]-2-methyl-3-propylhexan-1-one?
The IUPAC name of (2R)-1-[(2S,4S)-2-acetyl-4-fluoropyrrolidin-1-yl]-2-methyl-3-propylhexan-1-one (CID 143953687) is (2R)-1-[(2S,4S)-2-acetyl-4-fluoropyrrolidin-1-yl]-2-methyl-3-propylhexan-1-one.
What is the SMILES notation for (2R)-1-[(2S,4S)-2-acetyl-4-fluoropyrrolidin-1-yl]-2-methyl-3-propylhexan-1-one?
The canonical SMILES for (2R)-1-[(2S,4S)-2-acetyl-4-fluoropyrrolidin-1-yl]-2-methyl-3-propylhexan-1-one is CCCC(CCC)[C@@H](C)C(=O)N1C[C@@H](F)C[C@H]1C(C)=O.
What is the InChIKey of (2R)-1-[(2S,4S)-2-acetyl-4-fluoropyrrolidin-1-yl]-2-methyl-3-propylhexan-1-one?
The InChIKey is MEURUTSINPSBEV-UGFHNGPFSA-N. The full InChI is InChI=1S/C16H28FNO2/c1-5-7-13(8-6-2)11(3)16(20)18-10-14(17)9-15(18)12(4)19/h11,13-15H,5-10H2,1-4H3/t11-,14+,15+/m1/s1.
What are the key properties of (2R)-1-[(2S,4S)-2-acetyl-4-fluoropyrrolidin-1-yl]-2-methyl-3-propylhexan-1-one?
(2R)-1-[(2S,4S)-2-acetyl-4-fluoropyrrolidin-1-yl]-2-methyl-3-propylhexan-1-one has a molecular weight of 285.40 g/mol, XLogP of 3.37, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(2S,4S)-2-acetyl-4-fluoropyrrolidin-1-yl]-2-methyl-3-propylhexan-1-one is sourced from PubChem (CID 143953687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).