tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate

C18H28N2O4 — CID 164578198

IUPACtert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOc2ccc(CO)cc2)CC1
InChIInChI=1S/C18H28N2O4/c1-18(2,3)24-17(22)20-10-8-19(9-11-20)12-13-23-16-6-4-15(14-21)5-7-16/h4-7,21H,8-14H2,1-3H3
InChIKeyOHSSRHQJILJXKL-UHFFFAOYSA-N
MW336.43 g/mol
LogP2.11
Rot. Bonds5

About tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate (PubChem CID 164578198) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate
PubChem CID164578198
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Nametert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCOc2ccc(CO)cc2)CC1
InChIInChI=1S/C18H28N2O4/c1-18(2,3)24-17(22)20-10-8-19(9-11-20)12-13-23-16-6-4-15(14-21)5-7-16/h4-7,21H,8-14H2,1-3H3
InChIKeyOHSSRHQJILJXKL-UHFFFAOYSA-N
XLogP2.11
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[2-(4-benzoylphenoxy)ethyl]piperazine-1-carboxylate
CID 59373082
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tert-butyl 4-[[4-[2-(4-ethoxyphenoxy)ethyl]phenyl]methyl]piperazine-1-carboxylate
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CID 123586414
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CID 78903599
tert-butyl 4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazine-1-carboxylate
CID 178069200
tert-butyl 4-[2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazine-1-carboxylate
CID 142725669
[4-[2-(azepan-1-yl)ethoxy]phenyl]methanol;hydrochloride
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CID 143255517

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate (CID 164578198) is tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCOc2ccc(CO)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate?
The InChIKey is OHSSRHQJILJXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O4/c1-18(2,3)24-17(22)20-10-8-19(9-11-20)12-13-23-16-6-4-15(14-21)5-7-16/h4-7,21H,8-14H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate has a molecular weight of 336.43 g/mol, XLogP of 2.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[4-(hydroxymethyl)phenoxy]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 164578198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).