tert-butyl (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxyhexyl]piperidine-1-carboxylate

C22H33ClFNO3 — CID 58246901

IUPACtert-butyl (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxyhexyl]piperidine-1-carboxylate
SMILESCCCCC[C@@](O)(c1cccc(Cl)c1F)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H33ClFNO3/c1-5-6-7-13-22(27,17-11-8-12-18(23)19(17)24)16-10-9-14-25(15-16)20(26)28-21(2,3)4/h8,11-12,16,27H,5-7,9-10,13-15H2,1-4H3/t16-,22+/m1/s1
InChIKeyZFQGHOHBJSQPHI-ZHRRBRCNSA-N
MW413.96 g/mol
LogP5.89
Rot. Bonds6

About tert-butyl (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxyhexyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxyhexyl]piperidine-1-carboxylate (PubChem CID 58246901) has the molecular formula C22H33ClFNO3 and a molecular weight of 413.96 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxyhexyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxyhexyl]piperidine-1-carboxylate
PubChem CID58246901
Molecular FormulaC22H33ClFNO3
Molecular Weight413.96 g/mol
Exact Mass413.21
IUPAC Nametert-butyl (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxyhexyl]piperidine-1-carboxylate
SMILESCCCCC[C@@](O)(c1cccc(Cl)c1F)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H33ClFNO3/c1-5-6-7-13-22(27,17-11-8-12-18(23)19(17)24)16-10-9-14-25(15-16)20(26)28-21(2,3)4/h8,11-12,16,27H,5-7,9-10,13-15H2,1-4H3/t16-,22+/m1/s1
InChIKeyZFQGHOHBJSQPHI-ZHRRBRCNSA-N
XLogP5.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.96
LogP ≤ 55.89
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxyhexyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxyhexyl]piperidine-1-carboxylate (CID 58246901) is tert-butyl (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxyhexyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxyhexyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxyhexyl]piperidine-1-carboxylate is CCCCC[C@@](O)(c1cccc(Cl)c1F)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxyhexyl]piperidine-1-carboxylate?
The InChIKey is ZFQGHOHBJSQPHI-ZHRRBRCNSA-N. The full InChI is InChI=1S/C22H33ClFNO3/c1-5-6-7-13-22(27,17-11-8-12-18(23)19(17)24)16-10-9-14-25(15-16)20(26)28-21(2,3)4/h8,11-12,16,27H,5-7,9-10,13-15H2,1-4H3/t16-,22+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxyhexyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxyhexyl]piperidine-1-carboxylate has a molecular weight of 413.96 g/mol, XLogP of 5.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxyhexyl]piperidine-1-carboxylate is sourced from PubChem (CID 58246901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).