(2S)-3-[3-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-5-methyl-2-propylhexanoic acid

C22H32FNO4 — CID 142089518

IUPAC(2S)-3-[3-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-5-methyl-2-propylhexanoic acid
SMILESCCC[C@H](C(=O)O)C(CC(C)C)C(=O)N1CCCC(O)(c2ccc(F)cc2)C1
InChIInChI=1S/C22H32FNO4/c1-4-6-18(21(26)27)19(13-15(2)3)20(25)24-12-5-11-22(28,14-24)16-7-9-17(23)10-8-16/h7-10,15,18-19,28H,4-6,11-14H2,1-3H3,(H,26,27)/t18-,19?,22?/m0/s1
InChIKeyJUNJYKRNZYZAAQ-PGFLUOATSA-N
MW393.50 g/mol
LogP3.80
Rot. Bonds8

About (2S)-3-[3-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-5-methyl-2-propylhexanoic acid

(2S)-3-[3-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-5-methyl-2-propylhexanoic acid (PubChem CID 142089518) has the molecular formula C22H32FNO4 and a molecular weight of 393.50 g/mol. Its IUPAC name is (2S)-3-[3-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-5-methyl-2-propylhexanoic acid.

Molecular Properties

Compound Name(2S)-3-[3-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-5-methyl-2-propylhexanoic acid
PubChem CID142089518
Molecular FormulaC22H32FNO4
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name(2S)-3-[3-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-5-methyl-2-propylhexanoic acid
SMILESCCC[C@H](C(=O)O)C(CC(C)C)C(=O)N1CCCC(O)(c2ccc(F)cc2)C1
InChIInChI=1S/C22H32FNO4/c1-4-6-18(21(26)27)19(13-15(2)3)20(25)24-12-5-11-22(28,14-24)16-7-9-17(23)10-8-16/h7-10,15,18-19,28H,4-6,11-14H2,1-3H3,(H,26,27)/t18-,19?,22?/m0/s1
InChIKeyJUNJYKRNZYZAAQ-PGFLUOATSA-N
XLogP3.80
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-[3-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-5-methyl-2-propylhexanoic acid?
The IUPAC name of (2S)-3-[3-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-5-methyl-2-propylhexanoic acid (CID 142089518) is (2S)-3-[3-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-5-methyl-2-propylhexanoic acid.
What is the SMILES notation for (2S)-3-[3-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-5-methyl-2-propylhexanoic acid?
The canonical SMILES for (2S)-3-[3-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-5-methyl-2-propylhexanoic acid is CCC[C@H](C(=O)O)C(CC(C)C)C(=O)N1CCCC(O)(c2ccc(F)cc2)C1.
What is the InChIKey of (2S)-3-[3-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-5-methyl-2-propylhexanoic acid?
The InChIKey is JUNJYKRNZYZAAQ-PGFLUOATSA-N. The full InChI is InChI=1S/C22H32FNO4/c1-4-6-18(21(26)27)19(13-15(2)3)20(25)24-12-5-11-22(28,14-24)16-7-9-17(23)10-8-16/h7-10,15,18-19,28H,4-6,11-14H2,1-3H3,(H,26,27)/t18-,19?,22?/m0/s1.
What are the key properties of (2S)-3-[3-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-5-methyl-2-propylhexanoic acid?
(2S)-3-[3-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-5-methyl-2-propylhexanoic acid has a molecular weight of 393.50 g/mol, XLogP of 3.80, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[3-(4-fluorophenyl)-3-hydroxypiperidine-1-carbonyl]-5-methyl-2-propylhexanoic acid is sourced from PubChem (CID 142089518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).