tert-butyl 4-[[2-hydroxy-5-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylate

C19H28N2O5 — CID 68844226

IUPACtert-butyl 4-[[2-hydroxy-5-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)Cc1ccc(O)c(CN2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H28N2O5/c1-19(2,3)26-18(24)21-9-7-20(8-10-21)13-15-11-14(5-6-16(15)22)12-17(23)25-4/h5-6,11,22H,7-10,12-13H2,1-4H3
InChIKeyHNJQQJSIPFVGAB-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.16
Rot. Bonds4

About tert-butyl 4-[[2-hydroxy-5-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylate

tert-butyl 4-[[2-hydroxy-5-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylate (PubChem CID 68844226) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is tert-butyl 4-[[2-hydroxy-5-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-hydroxy-5-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylate
PubChem CID68844226
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Nametert-butyl 4-[[2-hydroxy-5-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylate
SMILESCOC(=O)Cc1ccc(O)c(CN2CCN(C(=O)OC(C)(C)C)CC2)c1
InChIInChI=1S/C19H28N2O5/c1-19(2,3)26-18(24)21-9-7-20(8-10-21)13-15-11-14(5-6-16(15)22)12-17(23)25-4/h5-6,11,22H,7-10,12-13H2,1-4H3
InChIKeyHNJQQJSIPFVGAB-UHFFFAOYSA-N
XLogP2.16
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(5-amino-2-hydroxyphenyl)methyl]piperazine-1-carboxylate
CID 104933485
tert-butyl 4-[2-hydroxy-5-(2-methoxy-2-oxoethyl)phenyl]piperidine-1-carboxylate
CID 171369398
methyl 2-[4-hydroxy-3-[(1-oxo-1,4-thiazinan-4-yl)methyl]phenyl]acetate
CID 143592740
tritert-butyl 11-[[3-methoxycarbonyl-4-[[4,8,11-tris[(2-methylpropan-2-yl)oxycarbonyl]-1,4,8,11-tetrazacyclotetradec-1-yl]methyl]phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane-1,4,8-tricarboxylate
CID 155617500
tert-butyl 4-[[4-(aminomethyl)phenyl]methyl]piperazine-1-carboxylate
CID 103616556
tert-butyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate;ethane
CID 143091032
tert-butyl 4-benzylpiperazine-1-carboxylate;methanol
CID 143725332
tert-butyl 4-[(2-hydroxy-3,4-dimethoxyphenyl)methyl]piperazine-1-carboxylate
CID 23441394
tert-butyl 4-[(2-methoxycarbonylfuran-3-yl)methyl]piperazine-1-carboxylate
CID 78857882
tert-butyl 4-[[2-cyano-5-(2-methylpropyl)phenyl]methyl]piperazine-1-carboxylate
CID 171779755
tert-butyl 4-[(5-amino-2-methylphenyl)methyl]piperazine-1-carboxylate
CID 68628215
tert-butyl 4-[(4-chloro-2-fluorophenyl)methyl]piperazine-1-carboxylate
CID 138608922

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-hydroxy-5-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-hydroxy-5-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylate (CID 68844226) is tert-butyl 4-[[2-hydroxy-5-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-hydroxy-5-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-hydroxy-5-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylate is COC(=O)Cc1ccc(O)c(CN2CCN(C(=O)OC(C)(C)C)CC2)c1.
What is the InChIKey of tert-butyl 4-[[2-hydroxy-5-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is HNJQQJSIPFVGAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-19(2,3)26-18(24)21-9-7-20(8-10-21)13-15-11-14(5-6-16(15)22)12-17(23)25-4/h5-6,11,22H,7-10,12-13H2,1-4H3.
What are the key properties of tert-butyl 4-[[2-hydroxy-5-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylate?
tert-butyl 4-[[2-hydroxy-5-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 364.44 g/mol, XLogP of 2.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-hydroxy-5-(2-methoxy-2-oxoethyl)phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 68844226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).