1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxypropan-1-one

C14H24F2N2O3 — CID 124990450

About 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxypropan-1-one

1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxypropan-1-one (PubChem CID 124990450) has the molecular formula C14H24F2N2O3 and a molecular weight of 306.35 g/mol. Its IUPAC name is 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxypropan-1-one.

Molecular Properties

• Compound Name: 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxypropan-1-one
• PubChem CID: 124990450
• Molecular Formula: C14H24F2N2O3
• Molecular Weight: 306.35 g/mol
• Exact Mass: 306.18
• IUPAC Name: 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxypropan-1-one
• SMILES: COCCC(=O)N1CC[C@](O)(CN2CCC(F)(F)CC2)C1
• InChI: InChI=1S/C14H24F2N2O3/c1-21-9-2-12(19)18-8-3-13(20,11-18)10-17-6-4-14(15,16)5-7-17/h20H,2-11H2,1H3/t13-/m0/s1
• InChIKey: PBVQBAIYKGUAFF-ZDUSSCGKSA-N
• XLogP: 0.72
• TPSA: 53.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	306.35
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxypropan-1-one?

The IUPAC name of 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxypropan-1-one (CID 124990450) is 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxypropan-1-one.

What is the SMILES notation for 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxypropan-1-one?

The canonical SMILES for 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1CC[C@](O)(CN2CCC(F)(F)CC2)C1.

What is the InChIKey of 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxypropan-1-one?

The InChIKey is PBVQBAIYKGUAFF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H24F2N2O3/c1-21-9-2-12(19)18-8-3-13(20,11-18)10-17-6-4-14(15,16)5-7-17/h20H,2-11H2,1H3/t13-/m0/s1.

What are the key properties of 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxypropan-1-one?

1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxypropan-1-one has a molecular weight of 306.35 g/mol, XLogP of 0.72, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-3-[(4,4-difluoropiperidin-1-yl)methyl]-3-hydroxypyrrolidin-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 124990450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).