tert-butyl 4-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylate

C17H26N2O3 — CID 2795518

IUPACtert-butyl 4-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(CO)cc2)CC1
InChIInChI=1S/C17H26N2O3/c1-17(2,3)22-16(21)19-10-8-18(9-11-19)12-14-4-6-15(13-20)7-5-14/h4-7,20H,8-13H2,1-3H3
InChIKeyKLDBKWMXUMLYJO-UHFFFAOYSA-N
MW306.41 g/mol
LogP2.23
Rot. Bonds3

About tert-butyl 4-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 2795518) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl 4-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID2795518
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nametert-butyl 4-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2ccc(CO)cc2)CC1
InChIInChI=1S/C17H26N2O3/c1-17(2,3)22-16(21)19-10-8-18(9-11-19)12-14-4-6-15(13-20)7-5-14/h4-7,20H,8-13H2,1-3H3
InChIKeyKLDBKWMXUMLYJO-UHFFFAOYSA-N
XLogP2.23
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylate (CID 2795518) is tert-butyl 4-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2ccc(CO)cc2)CC1.
What is the InChIKey of tert-butyl 4-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is KLDBKWMXUMLYJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-17(2,3)22-16(21)19-10-8-18(9-11-19)12-14-4-6-15(13-20)7-5-14/h4-7,20H,8-13H2,1-3H3.
What are the key properties of tert-butyl 4-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 2795518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).