tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxy-2-(2-methoxyethoxy)ethyl]piperidine-1-carboxylate

C21H32ClNO5 — CID 67188750

IUPACtert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxy-2-(2-methoxyethoxy)ethyl]piperidine-1-carboxylate
SMILESCOCCOC[C@](O)(c1cccc(Cl)c1)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H32ClNO5/c1-20(2,3)28-19(24)23-10-6-8-17(14-23)21(25,15-27-12-11-26-4)16-7-5-9-18(22)13-16/h5,7,9,13,17,25H,6,8,10-12,14-15H2,1-4H3/t17?,21-/m0/s1
InChIKeyAPFQUBSZSPGYSD-LFABVHOISA-N
MW413.94 g/mol
LogP3.84
Rot. Bonds7

About tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxy-2-(2-methoxyethoxy)ethyl]piperidine-1-carboxylate

tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxy-2-(2-methoxyethoxy)ethyl]piperidine-1-carboxylate (PubChem CID 67188750) has the molecular formula C21H32ClNO5 and a molecular weight of 413.94 g/mol. Its IUPAC name is tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxy-2-(2-methoxyethoxy)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxy-2-(2-methoxyethoxy)ethyl]piperidine-1-carboxylate
PubChem CID67188750
Molecular FormulaC21H32ClNO5
Molecular Weight413.94 g/mol
Exact Mass413.20
IUPAC Nametert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxy-2-(2-methoxyethoxy)ethyl]piperidine-1-carboxylate
SMILESCOCCOC[C@](O)(c1cccc(Cl)c1)C1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H32ClNO5/c1-20(2,3)28-19(24)23-10-6-8-17(14-23)21(25,15-27-12-11-26-4)16-7-5-9-18(22)13-16/h5,7,9,13,17,25H,6,8,10-12,14-15H2,1-4H3/t17?,21-/m0/s1
InChIKeyAPFQUBSZSPGYSD-LFABVHOISA-N
XLogP3.84
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.94
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate
CID 68713595
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-[1-(2-aminoethoxy)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 72529637
tert-butyl 3-[(1S)-1-(3-bromophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate
CID 67190161
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-(2-methylsulfonyloxyethoxy)butyl]piperidine-1-carboxylate
CID 59201550
(3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-5-methoxypentyl]-N-[4,4-dimethyl-1-(methylamino)pentan-2-yl]piperidine-1-carboxamide
CID 67193596
tert-butyl (3R)-3-[(1S)-4-amino-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate;1-[(4S)-4-(3-chlorophenyl)-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-3-methylurea
CID 158501411
tert-butyl (3R)-3-[(1R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1-(3-chlorophenyl)butyl]piperidine-1-carboxylate
CID 59201612
tert-butyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1-(3-chlorophenyl)butyl]piperidine-1-carboxylate
CID 72529700
(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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxy-2-(2-methoxyethoxy)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxy-2-(2-methoxyethoxy)ethyl]piperidine-1-carboxylate (CID 67188750) is tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxy-2-(2-methoxyethoxy)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxy-2-(2-methoxyethoxy)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxy-2-(2-methoxyethoxy)ethyl]piperidine-1-carboxylate is COCCOC[C@](O)(c1cccc(Cl)c1)C1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxy-2-(2-methoxyethoxy)ethyl]piperidine-1-carboxylate?
The InChIKey is APFQUBSZSPGYSD-LFABVHOISA-N. The full InChI is InChI=1S/C21H32ClNO5/c1-20(2,3)28-19(24)23-10-6-8-17(14-23)21(25,15-27-12-11-26-4)16-7-5-9-18(22)13-16/h5,7,9,13,17,25H,6,8,10-12,14-15H2,1-4H3/t17?,21-/m0/s1.
What are the key properties of tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxy-2-(2-methoxyethoxy)ethyl]piperidine-1-carboxylate?
tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxy-2-(2-methoxyethoxy)ethyl]piperidine-1-carboxylate has a molecular weight of 413.94 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxy-2-(2-methoxyethoxy)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 67188750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).