2-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-propan-2-ylacetamide

C19H28FN3O4 — CID 95227140

About 2-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-propan-2-ylacetamide

2-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-propan-2-ylacetamide (PubChem CID 95227140) has the molecular formula C19H28FN3O4 and a molecular weight of 381.45 g/mol. Its IUPAC name is 2-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-propan-2-ylacetamide.

Molecular Properties

• Compound Name: 2-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-propan-2-ylacetamide
• PubChem CID: 95227140
• Molecular Formula: C19H28FN3O4
• Molecular Weight: 381.45 g/mol
• Exact Mass: 381.21
• IUPAC Name: 2-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-propan-2-ylacetamide
• SMILES: COc1ccc(F)c(CN2CCC[C@](O)(CNCC(=O)NC(C)C)C2=O)c1
• InChI: InChI=1S/C19H28FN3O4/c1-13(2)22-17(24)10-21-12-19(26)7-4-8-23(18(19)25)11-14-9-15(27-3)5-6-16(14)20/h5-6,9,13,21,26H,4,7-8,10-12H2,1-3H3,(H,22,24)/t19-/m0/s1
• InChIKey: BLDLJBNRKKLMLO-IBGZPJMESA-N
• XLogP: 0.80
• TPSA: 90.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	381.45
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-propan-2-ylacetamide?

The IUPAC name of 2-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-propan-2-ylacetamide (CID 95227140) is 2-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-propan-2-ylacetamide.

What is the SMILES notation for 2-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-propan-2-ylacetamide?

The canonical SMILES for 2-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-propan-2-ylacetamide is COc1ccc(F)c(CN2CCC[C@](O)(CNCC(=O)NC(C)C)C2=O)c1.

What is the InChIKey of 2-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-propan-2-ylacetamide?

The InChIKey is BLDLJBNRKKLMLO-IBGZPJMESA-N. The full InChI is InChI=1S/C19H28FN3O4/c1-13(2)22-17(24)10-21-12-19(26)7-4-8-23(18(19)25)11-14-9-15(27-3)5-6-16(14)20/h5-6,9,13,21,26H,4,7-8,10-12H2,1-3H3,(H,22,24)/t19-/m0/s1.

What are the key properties of 2-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-propan-2-ylacetamide?

2-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-propan-2-ylacetamide has a molecular weight of 381.45 g/mol, XLogP of 0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-3-hydroxy-2-oxopiperidin-3-yl]methylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 95227140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).