tert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate

C17H25BrN2O4 — CID 171062856

IUPACtert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
SMILESCOc1ccc(N2CCN(C(=O)OC(C)(C)C)C(CO)C2)cc1Br
InChIInChI=1S/C17H25BrN2O4/c1-17(2,3)24-16(22)20-8-7-19(10-13(20)11-21)12-5-6-15(23-4)14(18)9-12/h5-6,9,13,21H,7-8,10-11H2,1-4H3
InChIKeyMYFDUKUUFAPSSE-UHFFFAOYSA-N
MW401.30 g/mol
LogP2.88
Rot. Bonds3

About tert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate

tert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate (PubChem CID 171062856) has the molecular formula C17H25BrN2O4 and a molecular weight of 401.30 g/mol. Its IUPAC name is tert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
PubChem CID171062856
Molecular FormulaC17H25BrN2O4
Molecular Weight401.30 g/mol
Exact Mass400.10
IUPAC Nametert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
SMILESCOc1ccc(N2CCN(C(=O)OC(C)(C)C)C(CO)C2)cc1Br
InChIInChI=1S/C17H25BrN2O4/c1-17(2,3)24-16(22)20-8-7-19(10-13(20)11-21)12-5-6-15(23-4)14(18)9-12/h5-6,9,13,21H,7-8,10-11H2,1-4H3
InChIKeyMYFDUKUUFAPSSE-UHFFFAOYSA-N
XLogP2.88
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.30
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 118164545
tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate
CID 174086040
tert-butyl (2S)-4-(3-cyclopentyloxy-4-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
CID 66826381
tert-butyl 2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(4-nitrophenyl)piperazine-1,2-dicarboxylate
CID 158163058
tert-butyl 4-(2-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 166597356
tert-butyl (2R)-4-(4-cyclopropyl-3-methoxyphenyl)-2-methylpiperazine-1-carboxylate
CID 69099189
1-O-tert-butyl 2-O-methyl (2S)-4-(4-amino-3-methoxyphenyl)piperazine-1,2-dicarboxylate
CID 67516677
tert-butyl 2-(hydroxymethyl)-4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate
CID 156711632
2-bromo-1-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-methylpropan-1-one
CID 170554925
4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073035
tert-butyl (2R)-4-[3-(hydroxymethyl)phenyl]-2-methylpiperazine-1-carboxylate
CID 166624874
4-[3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 75088558

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate (CID 171062856) is tert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate is COc1ccc(N2CCN(C(=O)OC(C)(C)C)C(CO)C2)cc1Br.
What is the InChIKey of tert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate?
The InChIKey is MYFDUKUUFAPSSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O4/c1-17(2,3)24-16(22)20-8-7-19(10-13(20)11-21)12-5-6-15(23-4)14(18)9-12/h5-6,9,13,21H,7-8,10-11H2,1-4H3.
What are the key properties of tert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate?
tert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate has a molecular weight of 401.30 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate is sourced from PubChem (CID 171062856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).