tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate

C16H22ClNO3 — CID 58222053

IUPACtert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Cl)cc2O)CC1
InChIInChI=1S/C16H22ClNO3/c1-16(2,3)21-15(20)18-8-6-11(7-9-18)13-5-4-12(17)10-14(13)19/h4-5,10-11,19H,6-9H2,1-3H3
InChIKeyRJQQPEXGTJPVPJ-UHFFFAOYSA-N
MW311.81 g/mol
LogP4.16
Rot. Bonds1

About tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate

tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate (PubChem CID 58222053) has the molecular formula C16H22ClNO3 and a molecular weight of 311.81 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
PubChem CID58222053
Molecular FormulaC16H22ClNO3
Molecular Weight311.81 g/mol
Exact Mass311.13
IUPAC Nametert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2ccc(Cl)cc2O)CC1
InChIInChI=1S/C16H22ClNO3/c1-16(2,3)21-15(20)18-8-6-11(7-9-18)13-5-4-12(17)10-14(13)19/h4-5,10-11,19H,6-9H2,1-3H3
InChIKeyRJQQPEXGTJPVPJ-UHFFFAOYSA-N
XLogP4.16
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl 4-[2-hydroxy-4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 118550893
1-[4-(4-chloro-2-hydroxyphenyl)piperidin-1-yl]ethanone
CID 140512858
tert-butyl 4-[4-chloro-2-(2-pyrrolidin-1-ylethoxy)phenyl]piperidine-1-carboxylate
CID 58222002
tert-butyl 4-[2-[(1S)-1-acetamidoethyl]-4-chlorophenyl]piperidine-1-carboxylate
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tert-butyl 4-(5-tert-butyl-2-hydroxyphenyl)piperidine-1-carboxylate
CID 171109282
tert-butyl (3S)-3-(4-bromo-2-hydroxyphenyl)pyrrolidine-1-carboxylate
CID 59428430
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
CID 155937830
tert-butyl 4-(3,5-dichlorophenyl)piperidine-1-carboxylate
CID 27281787
tert-butyl 4-(4-hydroxynaphthalen-1-yl)piperidine-1-carboxylate
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tert-butyl 4-[4-chloro-2-[2-(hydroxymethyl)butyl]phenyl]piperidine-1-carboxylate
CID 58222125
tert-butyl 4-(2-fluoro-6-hydroxyphenyl)piperidine-1-carboxylate
CID 53485826

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate (CID 58222053) is tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2ccc(Cl)cc2O)CC1.
What is the InChIKey of tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate?
The InChIKey is RJQQPEXGTJPVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO3/c1-16(2,3)21-15(20)18-8-6-11(7-9-18)13-5-4-12(17)10-14(13)19/h4-5,10-11,19H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate?
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate has a molecular weight of 311.81 g/mol, XLogP of 4.16, 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-2-hydroxyphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 58222053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).