tert-butyl (5R)-3,3-difluoro-5-(3-hydroxypropylamino)piperidine-1-carboxylate

C13H24F2N2O3 — CID 171523882

IUPACtert-butyl (5R)-3,3-difluoro-5-(3-hydroxypropylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NCCCO)CC(F)(F)C1
InChIInChI=1S/C13H24F2N2O3/c1-12(2,3)20-11(19)17-8-10(16-5-4-6-18)7-13(14,15)9-17/h10,16,18H,4-9H2,1-3H3/t10-/m1/s1
InChIKeyQWDXXLBJOUTUNR-SNVBAGLBSA-N
MW294.34 g/mol
LogP1.60
Rot. Bonds4

About tert-butyl (5R)-3,3-difluoro-5-(3-hydroxypropylamino)piperidine-1-carboxylate

tert-butyl (5R)-3,3-difluoro-5-(3-hydroxypropylamino)piperidine-1-carboxylate (PubChem CID 171523882) has the molecular formula C13H24F2N2O3 and a molecular weight of 294.34 g/mol. Its IUPAC name is tert-butyl (5R)-3,3-difluoro-5-(3-hydroxypropylamino)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (5R)-3,3-difluoro-5-(3-hydroxypropylamino)piperidine-1-carboxylate
PubChem CID171523882
Molecular FormulaC13H24F2N2O3
Molecular Weight294.34 g/mol
Exact Mass294.18
IUPAC Nametert-butyl (5R)-3,3-difluoro-5-(3-hydroxypropylamino)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](NCCCO)CC(F)(F)C1
InChIInChI=1S/C13H24F2N2O3/c1-12(2,3)20-11(19)17-8-10(16-5-4-6-18)7-13(14,15)9-17/h10,16,18H,4-9H2,1-3H3/t10-/m1/s1
InChIKeyQWDXXLBJOUTUNR-SNVBAGLBSA-N
XLogP1.60
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (5R)-3,3-difluoro-5-(3-hydroxypropylamino)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (5R)-3,3-difluoro-5-(3-hydroxypropylamino)piperidine-1-carboxylate (CID 171523882) is tert-butyl (5R)-3,3-difluoro-5-(3-hydroxypropylamino)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (5R)-3,3-difluoro-5-(3-hydroxypropylamino)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (5R)-3,3-difluoro-5-(3-hydroxypropylamino)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](NCCCO)CC(F)(F)C1.
What is the InChIKey of tert-butyl (5R)-3,3-difluoro-5-(3-hydroxypropylamino)piperidine-1-carboxylate?
The InChIKey is QWDXXLBJOUTUNR-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H24F2N2O3/c1-12(2,3)20-11(19)17-8-10(16-5-4-6-18)7-13(14,15)9-17/h10,16,18H,4-9H2,1-3H3/t10-/m1/s1.
What are the key properties of tert-butyl (5R)-3,3-difluoro-5-(3-hydroxypropylamino)piperidine-1-carboxylate?
tert-butyl (5R)-3,3-difluoro-5-(3-hydroxypropylamino)piperidine-1-carboxylate has a molecular weight of 294.34 g/mol, XLogP of 1.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5R)-3,3-difluoro-5-(3-hydroxypropylamino)piperidine-1-carboxylate is sourced from PubChem (CID 171523882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).