tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate

C21H32ClNO3 — CID 59201358

IUPACtert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate
SMILESCCCC[C@](O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H32ClNO3/c1-5-6-12-21(25,16-9-7-11-18(22)14-16)17-10-8-13-23(15-17)19(24)26-20(2,3)4/h7,9,11,14,17,25H,5-6,8,10,12-13,15H2,1-4H3/t17-,21+/m1/s1
InChIKeyBMXPGPQSBJCJNO-UTKZUKDTSA-N
MW381.94 g/mol
LogP5.36
Rot. Bonds5

About tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate (PubChem CID 59201358) has the molecular formula C21H32ClNO3 and a molecular weight of 381.94 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate
PubChem CID59201358
Molecular FormulaC21H32ClNO3
Molecular Weight381.94 g/mol
Exact Mass381.21
IUPAC Nametert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate
SMILESCCCC[C@](O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H32ClNO3/c1-5-6-12-21(25,16-9-7-11-18(22)14-16)17-10-8-13-23(15-17)19(24)26-20(2,3)4/h7,9,11,14,17,25H,5-6,8,10,12-13,15H2,1-4H3/t17-,21+/m1/s1
InChIKeyBMXPGPQSBJCJNO-UTKZUKDTSA-N
XLogP5.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.94
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3-[(1R)-1-(3-chlorophenyl)-1-hydroxybutyl]piperidine-1-carboxylate
CID 68713595
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
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 3-[(1S)-1-(3-bromophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate
CID 67190161
tert-butyl 3-[1-(2-aminoethoxy)-1-(3-chlorophenyl)ethyl]piperidine-1-carboxylate
CID 72529637
tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-(2-methylsulfonyloxyethoxy)butyl]piperidine-1-carboxylate
CID 59201550
tert-butyl 3-[1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1-(3-chlorophenyl)butyl]piperidine-1-carboxylate
CID 72529700
tert-butyl (3R)-3-[(1R)-1-[2-[tert-butyl(dimethyl)silyl]oxyethoxy]-1-(3-chlorophenyl)butyl]piperidine-1-carboxylate
CID 59201612
[(2R)-1-cyclohexyl-3-(methylamino)propan-2-yl] (3R)-3-[(1S)-1-(3-chlorophenyl)-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carboxylate
CID 59411496
(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)-1-(3-chloro-2-fluorophenyl)-1-hydroxy-5-methoxypentyl]piperidine-1-carboxylate
CID 59383037

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate (CID 59201358) is tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate is CCCC[C@](O)(c1cccc(Cl)c1)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate?
The InChIKey is BMXPGPQSBJCJNO-UTKZUKDTSA-N. The full InChI is InChI=1S/C21H32ClNO3/c1-5-6-12-21(25,16-9-7-11-18(22)14-16)17-10-8-13-23(15-17)19(24)26-20(2,3)4/h7,9,11,14,17,25H,5-6,8,10,12-13,15H2,1-4H3/t17-,21+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate has a molecular weight of 381.94 g/mol, XLogP of 5.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(1R)-1-(3-chlorophenyl)-1-hydroxypentyl]piperidine-1-carboxylate is sourced from PubChem (CID 59201358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).