butyl (4S,5S)-3,3-difluoro-5-hydroxy-4-methoxypiperidine-1-carboxylate

C11H19F2NO4 — CID 175821618

IUPACbutyl (4S,5S)-3,3-difluoro-5-hydroxy-4-methoxypiperidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@H](O)[C@H](OC)C(F)(F)C1
InChIInChI=1S/C11H19F2NO4/c1-3-4-5-18-10(16)14-6-8(15)9(17-2)11(12,13)7-14/h8-9,15H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyCPQJHAAFOHYXTG-IUCAKERBSA-N
MW267.27 g/mol
LogP1.25
Rot. Bonds4

About butyl (4S,5S)-3,3-difluoro-5-hydroxy-4-methoxypiperidine-1-carboxylate

butyl (4S,5S)-3,3-difluoro-5-hydroxy-4-methoxypiperidine-1-carboxylate (PubChem CID 175821618) has the molecular formula C11H19F2NO4 and a molecular weight of 267.27 g/mol. Its IUPAC name is butyl (4S,5S)-3,3-difluoro-5-hydroxy-4-methoxypiperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (4S,5S)-3,3-difluoro-5-hydroxy-4-methoxypiperidine-1-carboxylate
PubChem CID175821618
Molecular FormulaC11H19F2NO4
Molecular Weight267.27 g/mol
Exact Mass267.13
IUPAC Namebutyl (4S,5S)-3,3-difluoro-5-hydroxy-4-methoxypiperidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@H](O)[C@H](OC)C(F)(F)C1
InChIInChI=1S/C11H19F2NO4/c1-3-4-5-18-10(16)14-6-8(15)9(17-2)11(12,13)7-14/h8-9,15H,3-7H2,1-2H3/t8-,9-/m0/s1
InChIKeyCPQJHAAFOHYXTG-IUCAKERBSA-N
XLogP1.25
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 69261484
butyl 3,3-difluoro-4-(2-hydroxyethyl)piperidine-1-carboxylate
CID 131987268
butyl 3-aminoazetidine-1-carboxylate
CID 68600726
butyl aziridine-1-carboxylate
CID 12641
butyl (3S,5R)-3-fluoro-5-hydroxypiperidine-1-carboxylate
CID 175776424
butyl 3-hydroxy-4,4-dimethoxy-5-methylpiperidine-1-carboxylate
CID 171569332
butyl 3-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate
CID 175978607
butyl 6-acetyl-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 175978634
butyl 3-propanoylazetidine-1-carboxylate
CID 150696398
butyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 137371260
butyl 3-ethynylazetidine-1-carboxylate
CID 155738095
butyl 3-carboxyoxyazetidine-1-carboxylate
CID 91094866

Frequently Asked Questions

What is the IUPAC name of butyl (4S,5S)-3,3-difluoro-5-hydroxy-4-methoxypiperidine-1-carboxylate?
The IUPAC name of butyl (4S,5S)-3,3-difluoro-5-hydroxy-4-methoxypiperidine-1-carboxylate (CID 175821618) is butyl (4S,5S)-3,3-difluoro-5-hydroxy-4-methoxypiperidine-1-carboxylate.
What is the SMILES notation for butyl (4S,5S)-3,3-difluoro-5-hydroxy-4-methoxypiperidine-1-carboxylate?
The canonical SMILES for butyl (4S,5S)-3,3-difluoro-5-hydroxy-4-methoxypiperidine-1-carboxylate is CCCCOC(=O)N1C[C@H](O)[C@H](OC)C(F)(F)C1.
What is the InChIKey of butyl (4S,5S)-3,3-difluoro-5-hydroxy-4-methoxypiperidine-1-carboxylate?
The InChIKey is CPQJHAAFOHYXTG-IUCAKERBSA-N. The full InChI is InChI=1S/C11H19F2NO4/c1-3-4-5-18-10(16)14-6-8(15)9(17-2)11(12,13)7-14/h8-9,15H,3-7H2,1-2H3/t8-,9-/m0/s1.
What are the key properties of butyl (4S,5S)-3,3-difluoro-5-hydroxy-4-methoxypiperidine-1-carboxylate?
butyl (4S,5S)-3,3-difluoro-5-hydroxy-4-methoxypiperidine-1-carboxylate has a molecular weight of 267.27 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (4S,5S)-3,3-difluoro-5-hydroxy-4-methoxypiperidine-1-carboxylate is sourced from PubChem (CID 175821618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).