(3S)-1-[(3,4-difluorophenyl)methyl]-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-hydroxypiperidin-2-one

C16H22F2N2O4 — CID 95227354

About (3S)-1-[(3,4-difluorophenyl)methyl]-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-hydroxypiperidin-2-one

(3S)-1-[(3,4-difluorophenyl)methyl]-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-hydroxypiperidin-2-one (PubChem CID 95227354) has the molecular formula C16H22F2N2O4 and a molecular weight of 344.36 g/mol. Its IUPAC name is (3S)-1-[(3,4-difluorophenyl)methyl]-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-hydroxypiperidin-2-one.

Molecular Properties

• Compound Name: (3S)-1-[(3,4-difluorophenyl)methyl]-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-hydroxypiperidin-2-one
• PubChem CID: 95227354
• Molecular Formula: C16H22F2N2O4
• Molecular Weight: 344.36 g/mol
• Exact Mass: 344.15
• IUPAC Name: (3S)-1-[(3,4-difluorophenyl)methyl]-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-hydroxypiperidin-2-one
• SMILES: O=C1N(Cc2ccc(F)c(F)c2)CCC[C@]1(O)CNC(CO)CO
• InChI: InChI=1S/C16H22F2N2O4/c17-13-3-2-11(6-14(13)18)7-20-5-1-4-16(24,15(20)23)10-19-12(8-21)9-22/h2-3,6,12,19,21-22,24H,1,4-5,7-10H2/t16-/m0/s1
• InChIKey: HMQBPFNPJYLMPU-INIZCTEOSA-N
• XLogP: -0.24
• TPSA: 93.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	344.36
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3,4-difluorophenyl)methyl]-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-hydroxypiperidin-2-one?

The IUPAC name of (3S)-1-[(3,4-difluorophenyl)methyl]-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-hydroxypiperidin-2-one (CID 95227354) is (3S)-1-[(3,4-difluorophenyl)methyl]-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-hydroxypiperidin-2-one.

What is the SMILES notation for (3S)-1-[(3,4-difluorophenyl)methyl]-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-hydroxypiperidin-2-one?

The canonical SMILES for (3S)-1-[(3,4-difluorophenyl)methyl]-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-hydroxypiperidin-2-one is O=C1N(Cc2ccc(F)c(F)c2)CCC[C@]1(O)CNC(CO)CO.

What is the InChIKey of (3S)-1-[(3,4-difluorophenyl)methyl]-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-hydroxypiperidin-2-one?

The InChIKey is HMQBPFNPJYLMPU-INIZCTEOSA-N. The full InChI is InChI=1S/C16H22F2N2O4/c17-13-3-2-11(6-14(13)18)7-20-5-1-4-16(24,15(20)23)10-19-12(8-21)9-22/h2-3,6,12,19,21-22,24H,1,4-5,7-10H2/t16-/m0/s1.

What are the key properties of (3S)-1-[(3,4-difluorophenyl)methyl]-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-hydroxypiperidin-2-one?

(3S)-1-[(3,4-difluorophenyl)methyl]-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-hydroxypiperidin-2-one has a molecular weight of 344.36 g/mol, XLogP of -0.24, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[(3,4-difluorophenyl)methyl]-3-[(1,3-dihydroxypropan-2-ylamino)methyl]-3-hydroxypiperidin-2-one is sourced from PubChem (CID 95227354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).