butyl (3R,5S)-3-amino-5-fluoropiperidine-1-carboxylate

C10H19FN2O2 — CID 175776423

IUPACbutyl (3R,5S)-3-amino-5-fluoropiperidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@H](N)C[C@H](F)C1
InChIInChI=1S/C10H19FN2O2/c1-2-3-4-15-10(14)13-6-8(11)5-9(12)7-13/h8-9H,2-7,12H2,1H3/t8-,9+/m0/s1
InChIKeyOQVHRGSBFYEVOW-DTWKUNHWSA-N
MW218.27 g/mol
LogP1.29
Rot. Bonds3

About butyl (3R,5S)-3-amino-5-fluoropiperidine-1-carboxylate

butyl (3R,5S)-3-amino-5-fluoropiperidine-1-carboxylate (PubChem CID 175776423) has the molecular formula C10H19FN2O2 and a molecular weight of 218.27 g/mol. Its IUPAC name is butyl (3R,5S)-3-amino-5-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl (3R,5S)-3-amino-5-fluoropiperidine-1-carboxylate
PubChem CID175776423
Molecular FormulaC10H19FN2O2
Molecular Weight218.27 g/mol
Exact Mass218.14
IUPAC Namebutyl (3R,5S)-3-amino-5-fluoropiperidine-1-carboxylate
SMILESCCCCOC(=O)N1C[C@H](N)C[C@H](F)C1
InChIInChI=1S/C10H19FN2O2/c1-2-3-4-15-10(14)13-6-8(11)5-9(12)7-13/h8-9H,2-7,12H2,1H3/t8-,9+/m0/s1
InChIKeyOQVHRGSBFYEVOW-DTWKUNHWSA-N
XLogP1.29
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

butyl 3-aminoazetidine-1-carboxylate
CID 68600726
butyl (3S,5R)-3-fluoro-5-hydroxypiperidine-1-carboxylate
CID 175776424
butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 69261484
butyl 3-ethynylazetidine-1-carboxylate
CID 155738095
butyl 3-carboxyoxyazetidine-1-carboxylate
CID 91094866
butyl 3-propanoylazetidine-1-carboxylate
CID 150696398
butyl aziridine-1-carboxylate
CID 12641
butyl 8-oxo-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 150038372
butyl (3S)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 95473768
butyl (1S,5R)-3-amino-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 175819768
butyl (3S)-3-(3-hydroxypropyl)piperidine-1-carboxylate
CID 67695311
ethyl 3-amino-5-(cyclopropylmethyl)piperidine-1-carboxylate
CID 83989098

Frequently Asked Questions

What is the IUPAC name of butyl (3R,5S)-3-amino-5-fluoropiperidine-1-carboxylate?
The IUPAC name of butyl (3R,5S)-3-amino-5-fluoropiperidine-1-carboxylate (CID 175776423) is butyl (3R,5S)-3-amino-5-fluoropiperidine-1-carboxylate.
What is the SMILES notation for butyl (3R,5S)-3-amino-5-fluoropiperidine-1-carboxylate?
The canonical SMILES for butyl (3R,5S)-3-amino-5-fluoropiperidine-1-carboxylate is CCCCOC(=O)N1C[C@H](N)C[C@H](F)C1.
What is the InChIKey of butyl (3R,5S)-3-amino-5-fluoropiperidine-1-carboxylate?
The InChIKey is OQVHRGSBFYEVOW-DTWKUNHWSA-N. The full InChI is InChI=1S/C10H19FN2O2/c1-2-3-4-15-10(14)13-6-8(11)5-9(12)7-13/h8-9H,2-7,12H2,1H3/t8-,9+/m0/s1.
What are the key properties of butyl (3R,5S)-3-amino-5-fluoropiperidine-1-carboxylate?
butyl (3R,5S)-3-amino-5-fluoropiperidine-1-carboxylate has a molecular weight of 218.27 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (3R,5S)-3-amino-5-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 175776423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).