tert-butyl 3-[(1S)-1-(3-bromophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate

C22H34BrNO4 — CID 67190161

IUPACtert-butyl 3-[(1S)-1-(3-bromophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate
SMILESCOCCCC[C@@](O)(c1cccc(Br)c1)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H34BrNO4/c1-21(2,3)28-20(25)24-13-8-10-18(16-24)22(26,12-5-6-14-27-4)17-9-7-11-19(23)15-17/h7,9,11,15,18,26H,5-6,8,10,12-14,16H2,1-4H3/t18?,22-/m1/s1
InChIKeyFGFFORZHOJEWFE-LMNIDFBRSA-N
MW456.42 g/mol
LogP5.10
Rot. Bonds7

About tert-butyl 3-[(1S)-1-(3-bromophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate

tert-butyl 3-[(1S)-1-(3-bromophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate (PubChem CID 67190161) has the molecular formula C22H34BrNO4 and a molecular weight of 456.42 g/mol. Its IUPAC name is tert-butyl 3-[(1S)-1-(3-bromophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1S)-1-(3-bromophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate
PubChem CID67190161
Molecular FormulaC22H34BrNO4
Molecular Weight456.42 g/mol
Exact Mass455.17
IUPAC Nametert-butyl 3-[(1S)-1-(3-bromophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate
SMILESCOCCCC[C@@](O)(c1cccc(Br)c1)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C22H34BrNO4/c1-21(2,3)28-20(25)24-13-8-10-18(16-24)22(26,12-5-6-14-27-4)17-9-7-11-19(23)15-17/h7,9,11,15,18,26H,5-6,8,10,12-14,16H2,1-4H3/t18?,22-/m1/s1
InChIKeyFGFFORZHOJEWFE-LMNIDFBRSA-N
XLogP5.10
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.42
LogP ≤ 55.10
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

tert-butyl (3R)-3-[(1S)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate
CID 59383037
tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate
CID 59201358
tert-butyl 3-[5-[tert-butyl(dimethyl)silyl]oxy-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate
CID 72529606
tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxy-2-(2-methoxyethoxy)ethyl]piperidine-1-carboxylate
CID 67188750
3-[(1S)-1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 143215292
tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate
CID 68713595
(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[4,4-dimethyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide
CID 67193596
N-[1-cyclohexyl-3-(methylamino)propan-2-yl]-3-[1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxamide
CID 11584044
(3R,4S)-1-[(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]piperidin-1-yl]-4-hydroxy-5-methyl-3-(methylaminomethyl)hexan-1-one
CID 58247100
tert-butyl (3S)-3-[(3-bromophenyl)sulfonylmethyl]piperidine-1-carboxylate
CID 166001439
3-[1-(3-fluorophenyl)-1-hydroxy-5-methoxypentyl]-N-[3-(1-hydroxycyclohexyl)-2-(methylamino)propyl]piperidine-1-carboxamide
CID 67191484
tert-butyl 3-[4-acetamido-1-[4-fluoro-3-(3-methylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylate
CID 76641334

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1S)-1-(3-bromophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1S)-1-(3-bromophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate (CID 67190161) is tert-butyl 3-[(1S)-1-(3-bromophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1S)-1-(3-bromophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1S)-1-(3-bromophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate is COCCCC[C@@](O)(c1cccc(Br)c1)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(1S)-1-(3-bromophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate?
The InChIKey is FGFFORZHOJEWFE-LMNIDFBRSA-N. The full InChI is InChI=1S/C22H34BrNO4/c1-21(2,3)28-20(25)24-13-8-10-18(16-24)22(26,12-5-6-14-27-4)17-9-7-11-19(23)15-17/h7,9,11,15,18,26H,5-6,8,10,12-14,16H2,1-4H3/t18?,22-/m1/s1.
What are the key properties of tert-butyl 3-[(1S)-1-(3-bromophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate?
tert-butyl 3-[(1S)-1-(3-bromophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate has a molecular weight of 456.42 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1S)-1-(3-bromophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate is sourced from PubChem (CID 67190161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).