tert-butyl 4-[2-[2-(hydroxymethyl)phenoxy]phenyl]-3-oxopiperazine-1-carboxylate

C22H26N2O5 — CID 18691017

IUPACtert-butyl 4-[2-[2-(hydroxymethyl)phenoxy]phenyl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2Oc2ccccc2CO)C(=O)C1
InChIInChI=1S/C22H26N2O5/c1-22(2,3)29-21(27)23-12-13-24(20(26)14-23)17-9-5-7-11-19(17)28-18-10-6-4-8-16(18)15-25/h4-11,25H,12-15H2,1-3H3
InChIKeyMRBIFHQPJNEOGL-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.55
Rot. Bonds4

About tert-butyl 4-[2-[2-(hydroxymethyl)phenoxy]phenyl]-3-oxopiperazine-1-carboxylate

tert-butyl 4-[2-[2-(hydroxymethyl)phenoxy]phenyl]-3-oxopiperazine-1-carboxylate (PubChem CID 18691017) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-(hydroxymethyl)phenoxy]phenyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-(hydroxymethyl)phenoxy]phenyl]-3-oxopiperazine-1-carboxylate
PubChem CID18691017
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC Nametert-butyl 4-[2-[2-(hydroxymethyl)phenoxy]phenyl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccccc2Oc2ccccc2CO)C(=O)C1
InChIInChI=1S/C22H26N2O5/c1-22(2,3)29-21(27)23-12-13-24(20(26)14-23)17-9-5-7-11-19(17)28-18-10-6-4-8-16(18)15-25/h4-11,25H,12-15H2,1-3H3
InChIKeyMRBIFHQPJNEOGL-UHFFFAOYSA-N
XLogP3.55
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-(2-chlorophenyl)-3-oxopiperazine-1-carboxylate
CID 67112342
tert-butyl 4-(7-hydroxynaphthalen-1-yl)-3-oxopiperazine-1-carboxylate
CID 18009110
tert-butyl 4-[3-(chloromethyl)-2-fluorophenyl]piperazine-1-carboxylate
CID 66765315
tert-butyl 4-(3-tert-butylphenyl)-3-oxopiperazine-1-carboxylate
CID 11688552
1-(2-methoxyphenyl)-4-[3-(2-methoxyphenyl)propanoyl]piperazin-2-one
CID 70726432
tert-butyl 4-dibenzofuran-3-yl-3-oxopiperazine-1-carboxylate
CID 175785787
tert-butyl 4-[2-(2-amino-3-methoxy-3-oxopropyl)phenyl]piperazine-1-carboxylate
CID 170883717
tert-butyl 4-[(1R)-2-hydroxy-1-phenylethyl]-3-oxopiperazine-1-carboxylate
CID 11045432
4-(2-ethoxyacetyl)-1-(2-methoxyphenyl)piperazin-2-one
CID 70778425
tert-butyl 4-(6-amino-4-methyl-3-pyridinyl)-3-oxopiperazine-1-carboxylate
CID 140876667
tert-butyl 4-imidazo[1,2-a]pyridin-2-yl-3-oxopiperazine-1-carboxylate
CID 162624837
tert-butyl 4-[5-fluoro-2-(2-hydroxyethyl)phenyl]piperazine-1-carboxylate
CID 67593617

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-(hydroxymethyl)phenoxy]phenyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-(hydroxymethyl)phenoxy]phenyl]-3-oxopiperazine-1-carboxylate (CID 18691017) is tert-butyl 4-[2-[2-(hydroxymethyl)phenoxy]phenyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-(hydroxymethyl)phenoxy]phenyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-(hydroxymethyl)phenoxy]phenyl]-3-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccccc2Oc2ccccc2CO)C(=O)C1.
What is the InChIKey of tert-butyl 4-[2-[2-(hydroxymethyl)phenoxy]phenyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is MRBIFHQPJNEOGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-22(2,3)29-21(27)23-12-13-24(20(26)14-23)17-9-5-7-11-19(17)28-18-10-6-4-8-16(18)15-25/h4-11,25H,12-15H2,1-3H3.
What are the key properties of tert-butyl 4-[2-[2-(hydroxymethyl)phenoxy]phenyl]-3-oxopiperazine-1-carboxylate?
tert-butyl 4-[2-[2-(hydroxymethyl)phenoxy]phenyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 398.46 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-(hydroxymethyl)phenoxy]phenyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 18691017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).