7-[(2S,3R)-3-(4-fluorophenyl)-3,5,5-trihydroxy-1-propan-2-ylpyrrolidin-2-yl]heptanoic acid

C20H30FNO5 — CID 67931462

IUPAC7-[(2S,3R)-3-(4-fluorophenyl)-3,5,5-trihydroxy-1-propan-2-ylpyrrolidin-2-yl]heptanoic acid
SMILESCC(C)N1[C@@H](CCCCCCC(=O)O)[C@](O)(c2ccc(F)cc2)CC1(O)O
InChIInChI=1S/C20H30FNO5/c1-14(2)22-17(7-5-3-4-6-8-18(23)24)19(25,13-20(22,26)27)15-9-11-16(21)12-10-15/h9-12,14,17,25-27H,3-8,13H2,1-2H3,(H,23,24)/t17-,19+/m0/s1
InChIKeyPZLJTQVOSZBJIJ-PKOBYXMFSA-N
MW383.46 g/mol
LogP2.56
Rot. Bonds9

About 7-[(2S,3R)-3-(4-fluorophenyl)-3,5,5-trihydroxy-1-propan-2-ylpyrrolidin-2-yl]heptanoic acid

7-[(2S,3R)-3-(4-fluorophenyl)-3,5,5-trihydroxy-1-propan-2-ylpyrrolidin-2-yl]heptanoic acid (PubChem CID 67931462) has the molecular formula C20H30FNO5 and a molecular weight of 383.46 g/mol. Its IUPAC name is 7-[(2S,3R)-3-(4-fluorophenyl)-3,5,5-trihydroxy-1-propan-2-ylpyrrolidin-2-yl]heptanoic acid.

Molecular Properties

Compound Name7-[(2S,3R)-3-(4-fluorophenyl)-3,5,5-trihydroxy-1-propan-2-ylpyrrolidin-2-yl]heptanoic acid
PubChem CID67931462
Molecular FormulaC20H30FNO5
Molecular Weight383.46 g/mol
Exact Mass383.21
IUPAC Name7-[(2S,3R)-3-(4-fluorophenyl)-3,5,5-trihydroxy-1-propan-2-ylpyrrolidin-2-yl]heptanoic acid
SMILESCC(C)N1[C@@H](CCCCCCC(=O)O)[C@](O)(c2ccc(F)cc2)CC1(O)O
InChIInChI=1S/C20H30FNO5/c1-14(2)22-17(7-5-3-4-6-8-18(23)24)19(25,13-20(22,26)27)15-9-11-16(21)12-10-15/h9-12,14,17,25-27H,3-8,13H2,1-2H3,(H,23,24)/t17-,19+/m0/s1
InChIKeyPZLJTQVOSZBJIJ-PKOBYXMFSA-N
XLogP2.56
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.46
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(2S,3R)-3-(4-fluorophenyl)-3,5,5-trihydroxy-1-propan-2-ylpyrrolidin-2-yl]heptanoic acid?
The IUPAC name of 7-[(2S,3R)-3-(4-fluorophenyl)-3,5,5-trihydroxy-1-propan-2-ylpyrrolidin-2-yl]heptanoic acid (CID 67931462) is 7-[(2S,3R)-3-(4-fluorophenyl)-3,5,5-trihydroxy-1-propan-2-ylpyrrolidin-2-yl]heptanoic acid.
What is the SMILES notation for 7-[(2S,3R)-3-(4-fluorophenyl)-3,5,5-trihydroxy-1-propan-2-ylpyrrolidin-2-yl]heptanoic acid?
The canonical SMILES for 7-[(2S,3R)-3-(4-fluorophenyl)-3,5,5-trihydroxy-1-propan-2-ylpyrrolidin-2-yl]heptanoic acid is CC(C)N1[C@@H](CCCCCCC(=O)O)[C@](O)(c2ccc(F)cc2)CC1(O)O.
What is the InChIKey of 7-[(2S,3R)-3-(4-fluorophenyl)-3,5,5-trihydroxy-1-propan-2-ylpyrrolidin-2-yl]heptanoic acid?
The InChIKey is PZLJTQVOSZBJIJ-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H30FNO5/c1-14(2)22-17(7-5-3-4-6-8-18(23)24)19(25,13-20(22,26)27)15-9-11-16(21)12-10-15/h9-12,14,17,25-27H,3-8,13H2,1-2H3,(H,23,24)/t17-,19+/m0/s1.
What are the key properties of 7-[(2S,3R)-3-(4-fluorophenyl)-3,5,5-trihydroxy-1-propan-2-ylpyrrolidin-2-yl]heptanoic acid?
7-[(2S,3R)-3-(4-fluorophenyl)-3,5,5-trihydroxy-1-propan-2-ylpyrrolidin-2-yl]heptanoic acid has a molecular weight of 383.46 g/mol, XLogP of 2.56, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S,3R)-3-(4-fluorophenyl)-3,5,5-trihydroxy-1-propan-2-ylpyrrolidin-2-yl]heptanoic acid is sourced from PubChem (CID 67931462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).