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

C15H21ClN2O3 — CID 155937830

IUPACtert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Cl)cc2O)CC1
InChIInChI=1S/C15H21ClN2O3/c1-15(2,3)21-14(20)18-8-6-17(7-9-18)12-5-4-11(16)10-13(12)19/h4-5,10,19H,6-9H2,1-3H3
InChIKeyMZZWMRAYDHIBAF-UHFFFAOYSA-N
MW312.80 g/mol
LogP3.10
Rot. Bonds1

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

tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate (PubChem CID 155937830) has the molecular formula C15H21ClN2O3 and a molecular weight of 312.80 g/mol. Its IUPAC name is tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
PubChem CID155937830
Molecular FormulaC15H21ClN2O3
Molecular Weight312.80 g/mol
Exact Mass312.12
IUPAC Nametert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(Cl)cc2O)CC1
InChIInChI=1S/C15H21ClN2O3/c1-15(2,3)21-14(20)18-8-6-17(7-9-18)12-5-4-11(16)10-13(12)19/h4-5,10,19H,6-9H2,1-3H3
InChIKeyMZZWMRAYDHIBAF-UHFFFAOYSA-N
XLogP3.10
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.80
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[4-chloro-2-(trifluoromethyl)phenyl]piperazine-1-carboxylate
CID 113080122
tert-butyl 4-(4-chloro-2-cyanophenyl)-1,4-diazepane-1-carboxylate
CID 133285940
tert-butyl 4-(3-chlorophenyl)piperazine-1-carboxylate;ethane
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tert-butyl 4-[2-[(E)-[(S)-tert-butylsulfinyl]iminomethyl]-4-chlorophenyl]piperazine-1-carboxylate
CID 11626077
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperidine-1-carboxylate
CID 58222053
tert-butyl 4-(2,5-dihydroxyphenyl)piperazine-1-carboxylate
CID 121260807
tert-butyl 4-(2,4-difluoro-5-hydroxyphenyl)piperazine-1-carboxylate
CID 135347163
tert-butyl 4-(2,4-difluorophenyl)piperazine-1-carboxylate
CID 113079908
tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 161281509
tert-butyl 4-(3-hydroxy-2-methylphenyl)piperazine-1-carboxylate
CID 69243250
tert-butyl 4-(4,5-dichloro-2-formylphenyl)piperazine-1-carboxylate
CID 162434268
tert-butyl 4-(2,4-difluoro-3-methoxyphenyl)piperazine-1-carboxylate
CID 176811217

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate (CID 155937830) is tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(Cl)cc2O)CC1.
What is the InChIKey of tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate?
The InChIKey is MZZWMRAYDHIBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O3/c1-15(2,3)21-14(20)18-8-6-17(7-9-18)12-5-4-11(16)10-13(12)19/h4-5,10,19H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate?
tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate has a molecular weight of 312.80 g/mol, XLogP of 3.10, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chloro-2-hydroxyphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 155937830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).