(5S)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one

C21H29FN2O3 — CID 42372932

About (5S)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one

(5S)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one (PubChem CID 42372932) has the molecular formula C21H29FN2O3 and a molecular weight of 376.47 g/mol. Its IUPAC name is (5S)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (5S)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
• PubChem CID: 42372932
• Molecular Formula: C21H29FN2O3
• Molecular Weight: 376.47 g/mol
• Exact Mass: 376.22
• IUPAC Name: (5S)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one
• SMILES: COc1ccc(C[C@@]2(CCC(=O)N3CCC[C@H](C)C3)CCC(=O)N2)c(F)c1
• InChI: InChI=1S/C21H29FN2O3/c1-15-4-3-11-24(14-15)20(26)8-10-21(9-7-19(25)23-21)13-16-5-6-17(27-2)12-18(16)22/h5-6,12,15H,3-4,7-11,13-14H2,1-2H3,(H,23,25)/t15-,21-/m0/s1
• InChIKey: LDDZNGBRJUJZBF-BTYIYWSLSA-N
• XLogP: 3.06
• TPSA: 58.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.47
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?

The IUPAC name of (5S)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one (CID 42372932) is (5S)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one.

What is the SMILES notation for (5S)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?

The canonical SMILES for (5S)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one is COc1ccc(C[C@@]2(CCC(=O)N3CCC[C@H](C)C3)CCC(=O)N2)c(F)c1.

What is the InChIKey of (5S)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?

The InChIKey is LDDZNGBRJUJZBF-BTYIYWSLSA-N. The full InChI is InChI=1S/C21H29FN2O3/c1-15-4-3-11-24(14-15)20(26)8-10-21(9-7-19(25)23-21)13-16-5-6-17(27-2)12-18(16)22/h5-6,12,15H,3-4,7-11,13-14H2,1-2H3,(H,23,25)/t15-,21-/m0/s1.

What are the key properties of (5S)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one?

(5S)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one has a molecular weight of 376.47 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(2-fluoro-4-methoxyphenyl)methyl]-5-[3-[(3S)-3-methylpiperidin-1-yl]-3-oxopropyl]pyrrolidin-2-one is sourced from PubChem (CID 42372932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).