2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidin-3-yl]acetic acid

C20H20FNO3 — CID 18335032

IUPAC2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1C(=O)N(Cc2ccccc2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H20FNO3/c21-16-8-6-15(7-9-16)17-10-11-22(13-14-4-2-1-3-5-14)20(25)18(17)12-19(23)24/h1-9,17-18H,10-13H2,(H,23,24)/t17-,18-/m0/s1
InChIKeyVZSAZXSNAZICDQ-ROUUACIJSA-N
MW341.38 g/mol
LogP3.43
Rot. Bonds5

About 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidin-3-yl]acetic acid

2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidin-3-yl]acetic acid (PubChem CID 18335032) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidin-3-yl]acetic acid
PubChem CID18335032
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Name2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidin-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1C(=O)N(Cc2ccccc2)CC[C@H]1c1ccc(F)cc1
InChIInChI=1S/C20H20FNO3/c21-16-8-6-15(7-9-16)17-10-11-22(13-14-4-2-1-3-5-14)20(25)18(17)12-19(23)24/h1-9,17-18H,10-13H2,(H,23,24)/t17-,18-/m0/s1
InChIKeyVZSAZXSNAZICDQ-ROUUACIJSA-N
XLogP3.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidin-3-yl]acetic acid?
The IUPAC name of 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidin-3-yl]acetic acid (CID 18335032) is 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidin-3-yl]acetic acid?
The canonical SMILES for 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidin-3-yl]acetic acid is O=C(O)C[C@@H]1C(=O)N(Cc2ccccc2)CC[C@H]1c1ccc(F)cc1.
What is the InChIKey of 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidin-3-yl]acetic acid?
The InChIKey is VZSAZXSNAZICDQ-ROUUACIJSA-N. The full InChI is InChI=1S/C20H20FNO3/c21-16-8-6-15(7-9-16)17-10-11-22(13-14-4-2-1-3-5-14)20(25)18(17)12-19(23)24/h1-9,17-18H,10-13H2,(H,23,24)/t17-,18-/m0/s1.
What are the key properties of 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidin-3-yl]acetic acid?
2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 341.38 g/mol, XLogP of 3.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-1-benzyl-4-(4-fluorophenyl)-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 18335032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).