tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate

C17H26N2O4 — CID 129053905

IUPACtert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate
SMILESCOc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2CO)cc1
InChIInChI=1S/C17H26N2O4/c1-17(2,3)23-16(21)18-9-10-19(14(11-18)12-20)13-5-7-15(22-4)8-6-13/h5-8,14,20H,9-12H2,1-4H3
InChIKeyQKGKVTAILZRIPX-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.11
Rot. Bonds3

About tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate

tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate (PubChem CID 129053905) has the molecular formula C17H26N2O4 and a molecular weight of 322.41 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate
PubChem CID129053905
Molecular FormulaC17H26N2O4
Molecular Weight322.41 g/mol
Exact Mass322.19
IUPAC Nametert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate
SMILESCOc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2CO)cc1
InChIInChI=1S/C17H26N2O4/c1-17(2,3)23-16(21)18-9-10-19(14(11-18)12-20)13-5-7-15(22-4)8-6-13/h5-8,14,20H,9-12H2,1-4H3
InChIKeyQKGKVTAILZRIPX-UHFFFAOYSA-N
XLogP2.11
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-(hydroxymethyl)-4-(4-phenylmethoxyphenyl)piperazine-1-carboxylate
CID 166525697
tert-butyl (3S)-4-(4-bromo-2,5-difluorophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 175981019
tert-butyl 3-(hydroxymethyl)-4-(4-methoxy-2,6-dimethylphenyl)sulfonylpiperazine-1-carboxylate
CID 71166027
tert-butyl 3-methyl-4-(4-methylphenyl)piperazine-1-carboxylate
CID 59853726
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl 4-(4-aminophenyl)-3-methylpiperazine-1-carboxylate
CID 22633057
2-(hydroxymethyl)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-1-carboxylic acid
CID 67221138
tert-butyl 3-hydroxy-4-[4-(4-methoxyphenyl)piperazin-1-yl]piperidine-1-carboxylate
CID 142698793
tert-butyl (3S)-4-(2-fluoro-4-nitrophenyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 169207570
(2S)-1-[(4-methoxyphenyl)methylsulfonyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 97168230
tert-butyl (3S)-4-(2-aminoethyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 118975150
tert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate
CID 153406776

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate (CID 129053905) is tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate is COc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2CO)cc1.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate?
The InChIKey is QKGKVTAILZRIPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O4/c1-17(2,3)23-16(21)18-9-10-19(14(11-18)12-20)13-5-7-15(22-4)8-6-13/h5-8,14,20H,9-12H2,1-4H3.
What are the key properties of tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate?
tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate has a molecular weight of 322.41 g/mol, XLogP of 2.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)-4-(4-methoxyphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 129053905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).