2-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-4-methylpentanoic acid

C17H24FNO3 — CID 136552349

IUPAC2-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N1CCC(O)(Cc2ccc(F)cc2)C1
InChIInChI=1S/C17H24FNO3/c1-12(2)9-15(16(20)21)19-8-7-17(22,11-19)10-13-3-5-14(18)6-4-13/h3-6,12,15,22H,7-11H2,1-2H3,(H,20,21)
InChIKeyIQGMEXRTUUTREM-UHFFFAOYSA-N
MW309.38 g/mol
LogP2.30
Rot. Bonds6

About 2-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-4-methylpentanoic acid

2-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-4-methylpentanoic acid (PubChem CID 136552349) has the molecular formula C17H24FNO3 and a molecular weight of 309.38 g/mol. Its IUPAC name is 2-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-4-methylpentanoic acid
PubChem CID136552349
Molecular FormulaC17H24FNO3
Molecular Weight309.38 g/mol
Exact Mass309.17
IUPAC Name2-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N1CCC(O)(Cc2ccc(F)cc2)C1
InChIInChI=1S/C17H24FNO3/c1-12(2)9-15(16(20)21)19-8-7-17(22,11-19)10-13-3-5-14(18)6-4-13/h3-6,12,15,22H,7-11H2,1-2H3,(H,20,21)
InChIKeyIQGMEXRTUUTREM-UHFFFAOYSA-N
XLogP2.30
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.38
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-4-methylpentanoic acid (CID 136552349) is 2-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)N1CCC(O)(Cc2ccc(F)cc2)C1.
What is the InChIKey of 2-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-4-methylpentanoic acid?
The InChIKey is IQGMEXRTUUTREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24FNO3/c1-12(2)9-15(16(20)21)19-8-7-17(22,11-19)10-13-3-5-14(18)6-4-13/h3-6,12,15,22H,7-11H2,1-2H3,(H,20,21).
What are the key properties of 2-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-4-methylpentanoic acid?
2-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-4-methylpentanoic acid has a molecular weight of 309.38 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-fluorophenyl)methyl]-3-hydroxypyrrolidin-1-yl]-4-methylpentanoic acid is sourced from PubChem (CID 136552349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).