methyl (3S)-3-[(2S,4S)-4-fluoro-2-propan-2-ylpyrrolidine-1-carbonyl]-4-methylpentanoate

C15H26FNO3 — CID 58226614

IUPACmethyl (3S)-3-[(2S,4S)-4-fluoro-2-propan-2-ylpyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1C[C@@H](F)C[C@H]1C(C)C)C(C)C
InChIInChI=1S/C15H26FNO3/c1-9(2)12(7-14(18)20-5)15(19)17-8-11(16)6-13(17)10(3)4/h9-13H,6-8H2,1-5H3/t11-,12-,13-/m0/s1
InChIKeyWBFYCWNOQISJAZ-AVGNSLFASA-N
MW287.38 g/mol
LogP2.42
Rot. Bonds5

About methyl (3S)-3-[(2S,4S)-4-fluoro-2-propan-2-ylpyrrolidine-1-carbonyl]-4-methylpentanoate

methyl (3S)-3-[(2S,4S)-4-fluoro-2-propan-2-ylpyrrolidine-1-carbonyl]-4-methylpentanoate (PubChem CID 58226614) has the molecular formula C15H26FNO3 and a molecular weight of 287.38 g/mol. Its IUPAC name is methyl (3S)-3-[(2S,4S)-4-fluoro-2-propan-2-ylpyrrolidine-1-carbonyl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2S,4S)-4-fluoro-2-propan-2-ylpyrrolidine-1-carbonyl]-4-methylpentanoate
PubChem CID58226614
Molecular FormulaC15H26FNO3
Molecular Weight287.38 g/mol
Exact Mass287.19
IUPAC Namemethyl (3S)-3-[(2S,4S)-4-fluoro-2-propan-2-ylpyrrolidine-1-carbonyl]-4-methylpentanoate
SMILESCOC(=O)C[C@H](C(=O)N1C[C@@H](F)C[C@H]1C(C)C)C(C)C
InChIInChI=1S/C15H26FNO3/c1-9(2)12(7-14(18)20-5)15(19)17-8-11(16)6-13(17)10(3)4/h9-13H,6-8H2,1-5H3/t11-,12-,13-/m0/s1
InChIKeyWBFYCWNOQISJAZ-AVGNSLFASA-N
XLogP2.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.38
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2S,4S)-4-fluoro-2-propan-2-ylpyrrolidine-1-carbonyl]-4-methylpentanoate?
The IUPAC name of methyl (3S)-3-[(2S,4S)-4-fluoro-2-propan-2-ylpyrrolidine-1-carbonyl]-4-methylpentanoate (CID 58226614) is methyl (3S)-3-[(2S,4S)-4-fluoro-2-propan-2-ylpyrrolidine-1-carbonyl]-4-methylpentanoate.
What is the SMILES notation for methyl (3S)-3-[(2S,4S)-4-fluoro-2-propan-2-ylpyrrolidine-1-carbonyl]-4-methylpentanoate?
The canonical SMILES for methyl (3S)-3-[(2S,4S)-4-fluoro-2-propan-2-ylpyrrolidine-1-carbonyl]-4-methylpentanoate is COC(=O)C[C@H](C(=O)N1C[C@@H](F)C[C@H]1C(C)C)C(C)C.
What is the InChIKey of methyl (3S)-3-[(2S,4S)-4-fluoro-2-propan-2-ylpyrrolidine-1-carbonyl]-4-methylpentanoate?
The InChIKey is WBFYCWNOQISJAZ-AVGNSLFASA-N. The full InChI is InChI=1S/C15H26FNO3/c1-9(2)12(7-14(18)20-5)15(19)17-8-11(16)6-13(17)10(3)4/h9-13H,6-8H2,1-5H3/t11-,12-,13-/m0/s1.
What are the key properties of methyl (3S)-3-[(2S,4S)-4-fluoro-2-propan-2-ylpyrrolidine-1-carbonyl]-4-methylpentanoate?
methyl (3S)-3-[(2S,4S)-4-fluoro-2-propan-2-ylpyrrolidine-1-carbonyl]-4-methylpentanoate has a molecular weight of 287.38 g/mol, XLogP of 2.42, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2S,4S)-4-fluoro-2-propan-2-ylpyrrolidine-1-carbonyl]-4-methylpentanoate is sourced from PubChem (CID 58226614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).