(3S,4R)-4-(4-fluorophenyl)-1-(4-hydroxy-1-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid

C18H23FN2O4 — CID 70709672

IUPAC(3S,4R)-4-(4-fluorophenyl)-1-(4-hydroxy-1-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCN1CCC(O)(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C18H23FN2O4/c1-20-8-6-18(25,7-9-20)17(24)21-10-14(15(11-21)16(22)23)12-2-4-13(19)5-3-12/h2-5,14-15,25H,6-11H2,1H3,(H,22,23)/t14-,15+/m0/s1
InChIKeyZSYYRMXROBHBTF-LSDHHAIUSA-N
MW350.39 g/mol
LogP0.91
Rot. Bonds3

About (3S,4R)-4-(4-fluorophenyl)-1-(4-hydroxy-1-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid

(3S,4R)-4-(4-fluorophenyl)-1-(4-hydroxy-1-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 70709672) has the molecular formula C18H23FN2O4 and a molecular weight of 350.39 g/mol. Its IUPAC name is (3S,4R)-4-(4-fluorophenyl)-1-(4-hydroxy-1-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(4-fluorophenyl)-1-(4-hydroxy-1-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID70709672
Molecular FormulaC18H23FN2O4
Molecular Weight350.39 g/mol
Exact Mass350.16
IUPAC Name(3S,4R)-4-(4-fluorophenyl)-1-(4-hydroxy-1-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCN1CCC(O)(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccc(F)cc3)C2)CC1
InChIInChI=1S/C18H23FN2O4/c1-20-8-6-18(25,7-9-20)17(24)21-10-14(15(11-21)16(22)23)12-2-4-13(19)5-3-12/h2-5,14-15,25H,6-11H2,1H3,(H,22,23)/t14-,15+/m0/s1
InChIKeyZSYYRMXROBHBTF-LSDHHAIUSA-N
XLogP0.91
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(4-hydroxy-1-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(4-fluorophenyl)-1-(4-hydroxy-1-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid (CID 70709672) is (3S,4R)-4-(4-fluorophenyl)-1-(4-hydroxy-1-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(4-fluorophenyl)-1-(4-hydroxy-1-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(4-fluorophenyl)-1-(4-hydroxy-1-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid is CN1CCC(O)(C(=O)N2C[C@@H](C(=O)O)[C@H](c3ccc(F)cc3)C2)CC1.
What is the InChIKey of (3S,4R)-4-(4-fluorophenyl)-1-(4-hydroxy-1-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is ZSYYRMXROBHBTF-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H23FN2O4/c1-20-8-6-18(25,7-9-20)17(24)21-10-14(15(11-21)16(22)23)12-2-4-13(19)5-3-12/h2-5,14-15,25H,6-11H2,1H3,(H,22,23)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-4-(4-fluorophenyl)-1-(4-hydroxy-1-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(4-fluorophenyl)-1-(4-hydroxy-1-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 350.39 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(4-fluorophenyl)-1-(4-hydroxy-1-methylpiperidine-4-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70709672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).