tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate

C17H24ClNO3 — CID 123559362

IUPACtert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
SMILESCc1cc(C2(O)CCN(C(=O)OC(C)(C)C)CC2)ccc1Cl
InChIInChI=1S/C17H24ClNO3/c1-12-11-13(5-6-14(12)18)17(21)7-9-19(10-8-17)15(20)22-16(2,3)4/h5-6,11,21H,7-10H2,1-4H3
InChIKeyAZSCHDOSQIYGHI-UHFFFAOYSA-N
MW325.84 g/mol
LogP3.87
Rot. Bonds1

About tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate

tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate (PubChem CID 123559362) has the molecular formula C17H24ClNO3 and a molecular weight of 325.84 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
PubChem CID123559362
Molecular FormulaC17H24ClNO3
Molecular Weight325.84 g/mol
Exact Mass325.14
IUPAC Nametert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate
SMILESCc1cc(C2(O)CCN(C(=O)OC(C)(C)C)CC2)ccc1Cl
InChIInChI=1S/C17H24ClNO3/c1-12-11-13(5-6-14(12)18)17(21)7-9-19(10-8-17)15(20)22-16(2,3)4/h5-6,11,21H,7-10H2,1-4H3
InChIKeyAZSCHDOSQIYGHI-UHFFFAOYSA-N
XLogP3.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate
CID 68503586
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632
tert-butyl 4-hydroxy-4-(3-methyl-1-benzothiophen-5-yl)piperidine-1-carboxylate
CID 11279469
tert-butyl 4-(4-amino-3-sulfanylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 123713259
tert-butyl 4-(3-aminophenyl)-4-hydroxypiperidine-1-carboxylate
CID 66712303
tert-butyl 4-(3,5-dichlorophenyl)-4-hydroxyazepane-1-carboxylate
CID 90225387
4-(4-bromophenyl)-4-(4-chloro-3-fluorophenyl)piperidin-1-ium;tert-butyl 4-(4-chloro-3-fluorophenyl)-4-hydroxypiperidine-1-carboxylate;chloride
CID 160582600
tert-butyl 4-(4-bromo-2-methylphenyl)-4-hydroxypiperidine-1-carboxylate
CID 18379530
tert-butyl 4-hydroxy-4-[4-(pentafluoro-λ6-sulfanyl)phenyl]piperidine-1-carboxylate
CID 140766642
tert-butyl 4-(3,4-dichlorophenyl)-4-formylpiperidine-1-carboxylate
CID 89112068
tert-butyl 4-[4-[(4-fluorophenyl)methyl]phenyl]-4-hydroxypiperidine-1-carboxylate
CID 22599961
tert-butyl 4-hydroxy-4-[4-(methylsulfamoyl)phenyl]piperidine-1-carboxylate
CID 59465781

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate (CID 123559362) is tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate is Cc1cc(C2(O)CCN(C(=O)OC(C)(C)C)CC2)ccc1Cl.
What is the InChIKey of tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate?
The InChIKey is AZSCHDOSQIYGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO3/c1-12-11-13(5-6-14(12)18)17(21)7-9-19(10-8-17)15(20)22-16(2,3)4/h5-6,11,21H,7-10H2,1-4H3.
What are the key properties of tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate?
tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 325.84 g/mol, XLogP of 3.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chloro-3-methylphenyl)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 123559362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).