tert-butyl (3S)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-5-methoxypentyl]piperidine-1-carboxylate

C22H33ClFNO3 — CID 70311716

IUPACtert-butyl (3S)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-5-methoxypentyl]piperidine-1-carboxylate
SMILESCOCCCC[C@@H](c1cccc(Cl)c1F)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H33ClFNO3/c1-22(2,3)28-21(26)25-13-8-9-16(15-25)17(10-5-6-14-27-4)18-11-7-12-19(23)20(18)24/h7,11-12,16-17H,5-6,8-10,13-15H2,1-4H3/t16-,17-/m1/s1
InChIKeyNGNFEJMMGKABLI-IAGOWNOFSA-N
MW413.96 g/mol
LogP6.03
Rot. Bonds7

About tert-butyl (3S)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-5-methoxypentyl]piperidine-1-carboxylate

tert-butyl (3S)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-5-methoxypentyl]piperidine-1-carboxylate (PubChem CID 70311716) has the molecular formula C22H33ClFNO3 and a molecular weight of 413.96 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-5-methoxypentyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-5-methoxypentyl]piperidine-1-carboxylate
PubChem CID70311716
Molecular FormulaC22H33ClFNO3
Molecular Weight413.96 g/mol
Exact Mass413.21
IUPAC Nametert-butyl (3S)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-5-methoxypentyl]piperidine-1-carboxylate
SMILESCOCCCC[C@@H](c1cccc(Cl)c1F)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H33ClFNO3/c1-22(2,3)28-21(26)25-13-8-9-16(15-25)17(10-5-6-14-27-4)18-11-7-12-19(23)20(18)24/h7,11-12,16-17H,5-6,8-10,13-15H2,1-4H3/t16-,17-/m1/s1
InChIKeyNGNFEJMMGKABLI-IAGOWNOFSA-N
XLogP6.03
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.96
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-Chloro-phenyl)-piperidine-1-carboxylic acid tert-butyl ester
CID 27281794
Tert-butyl 2-(3-chloro-4-fluorophenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 155882808
Tert-butyl 4-[1-(4-chlorophenyl)-3-ethoxy-3-oxopropyl]-4-fluoropiperidine-1-carboxylate
CID 17979252
Tert-butyl 3-[(4-fluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 18374679
(R)-tert-butyl 3-((R)-(3-chloro-4-fluorophenyl)(hydroxy)methyl)piperidine-1-carboxylate
CID 58017385
tert-butyl (3R)-3-[(R)-(3-chloro-4-fluorophenyl)-(isocyanomethoxy)methyl]piperidine-1-carboxylate
CID 58017414
Tert-butyl 4-[4-fluoro-2-[2-(hydroxymethyl)butyl]phenyl]piperidine-1-carboxylate
CID 58221942
tert-butyl 4-[4-chloro-2-[2-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]butyl]phenyl]piperidine-1-carboxylate
CID 58222119
tert-butyl (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxyhexyl]piperidine-1-carboxylate
CID 58246901
tert-butyl (3R)-3-[(R)-(3-chloro-2-fluorophenyl)-propoxymethyl]piperidine-1-carboxylate
CID 58246917
tert-butyl (3R)-3-[(3-chloro-2-fluorophenyl)-propoxymethyl]piperidine-1-carboxylate
CID 58247009
Tert-butyl 4-(3-chloro-4-fluorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 58728491

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-5-methoxypentyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-5-methoxypentyl]piperidine-1-carboxylate (CID 70311716) is tert-butyl (3S)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-5-methoxypentyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-5-methoxypentyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-5-methoxypentyl]piperidine-1-carboxylate is COCCCC[C@@H](c1cccc(Cl)c1F)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-5-methoxypentyl]piperidine-1-carboxylate?
The InChIKey is NGNFEJMMGKABLI-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H33ClFNO3/c1-22(2,3)28-21(26)25-13-8-9-16(15-25)17(10-5-6-14-27-4)18-11-7-12-19(23)20(18)24/h7,11-12,16-17H,5-6,8-10,13-15H2,1-4H3/t16-,17-/m1/s1.
What are the key properties of tert-butyl (3S)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-5-methoxypentyl]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-5-methoxypentyl]piperidine-1-carboxylate has a molecular weight of 413.96 g/mol, XLogP of 6.03, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(1R)-1-(3-chloro-2-fluorophenyl)-5-methoxypentyl]piperidine-1-carboxylate is sourced from PubChem (CID 70311716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).