tert-butyl 2-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate

C17H24ClNO4 — CID 68803265

IUPACtert-butyl 2-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate
SMILESCOc1cc(C2CC(O)CCN2C(=O)OC(C)(C)C)ccc1Cl
InChIInChI=1S/C17H24ClNO4/c1-17(2,3)23-16(21)19-8-7-12(20)10-14(19)11-5-6-13(18)15(9-11)22-4/h5-6,9,12,14,20H,7-8,10H2,1-4H3
InChIKeyHFMIBJJHSQLERM-UHFFFAOYSA-N
MW341.84 g/mol
LogP3.78
Rot. Bonds2

About tert-butyl 2-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate

tert-butyl 2-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate (PubChem CID 68803265) has the molecular formula C17H24ClNO4 and a molecular weight of 341.84 g/mol. Its IUPAC name is tert-butyl 2-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate
PubChem CID68803265
Molecular FormulaC17H24ClNO4
Molecular Weight341.84 g/mol
Exact Mass341.14
IUPAC Nametert-butyl 2-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate
SMILESCOc1cc(C2CC(O)CCN2C(=O)OC(C)(C)C)ccc1Cl
InChIInChI=1S/C17H24ClNO4/c1-17(2,3)23-16(21)19-8-7-12(20)10-14(19)11-5-6-13(18)15(9-11)22-4/h5-6,9,12,14,20H,7-8,10H2,1-4H3
InChIKeyHFMIBJJHSQLERM-UHFFFAOYSA-N
XLogP3.78
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.84
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 102390009
tert-butyl 2-(3,4-dichlorophenyl)pyrrolidine-1-carboxylate
CID 65142557
tert-butyl 2-(8-chloro-1,5-naphthyridin-3-yl)-4-hydroxypiperidine-1-carboxylate
CID 141441234
tert-butyl 2-[4-(chloromethyl)-3-methoxyphenyl]pyrrolidine-1-carboxylate
CID 165370801
tert-butyl (2S,4R)-2-(4-hydroxyphenyl)-4-methylpiperidine-1-carboxylate
CID 138627786
[2-fluoro-4-[4-hydroxy-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]boronic acid
CID 174202833
tert-butyl 2-(2,6-dichloro-4-pyridinyl)azetidine-1-carboxylate
CID 170323359
tert-butyl (2S,4R)-4-methyl-2-(4-methylsulfinylphenyl)piperidine-1-carboxylate
CID 138627634
tert-butyl 2-(3-chloro-4-cyanophenyl)piperidine-1-carboxylate
CID 170718458
tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
tert-butyl 2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 85292256
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate (CID 68803265) is tert-butyl 2-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate is COc1cc(C2CC(O)CCN2C(=O)OC(C)(C)C)ccc1Cl.
What is the InChIKey of tert-butyl 2-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate?
The InChIKey is HFMIBJJHSQLERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClNO4/c1-17(2,3)23-16(21)19-8-7-12(20)10-14(19)11-5-6-13(18)15(9-11)22-4/h5-6,9,12,14,20H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 2-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate?
tert-butyl 2-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 341.84 g/mol, XLogP of 3.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-chloro-3-methoxyphenyl)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 68803265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).