tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate

C18H25BrN2O4 — CID 134481570

IUPACtert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1CBr
InChIInChI=1S/C18H25BrN2O4/c1-18(2,3)25-17(23)21-9-7-20(8-10-21)14-5-6-15(16(22)24-4)13(11-14)12-19/h5-6,11H,7-10,12H2,1-4H3
InChIKeyCEDMEAGNFHQGQT-UHFFFAOYSA-N
MW413.31 g/mol
LogP3.43
Rot. Bonds3

About tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate

tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate (PubChem CID 134481570) has the molecular formula C18H25BrN2O4 and a molecular weight of 413.31 g/mol. Its IUPAC name is tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
PubChem CID134481570
Molecular FormulaC18H25BrN2O4
Molecular Weight413.31 g/mol
Exact Mass412.10
IUPAC Nametert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate
SMILESCOC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1CBr
InChIInChI=1S/C18H25BrN2O4/c1-18(2,3)25-17(23)21-9-7-20(8-10-21)14-5-6-15(16(22)24-4)13(11-14)12-19/h5-6,11H,7-10,12H2,1-4H3
InChIKeyCEDMEAGNFHQGQT-UHFFFAOYSA-N
XLogP3.43
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.31
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(bromomethyl)-4-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidin-1-yl]benzoate
CID 168992404
tert-butyl 4-(3-formyl-4-methoxycarbonylphenyl)-1,4-diazepane-1-carboxylate
CID 171508754
tert-butyl 4-[2-[(2S)-1-amino-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]piperazine-1-carboxylate;tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate;tert-butyl (4S)-4,5-diamino-5-oxopentanoate
CID 159568242
2-amino-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 36995546
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
tert-butyl 4-[3-bromo-4-(1-hydroxyethenyl)phenyl]piperazine-1-carboxylate
CID 142407629
dimethyl 3-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzene-1,2-dicarboxylate;ethane
CID 142327290
tert-butyl 4-[4-formyl-3-(hydroxymethyl)phenyl]piperazine-1-carboxylate
CID 170728639
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
butyl 2-[3-(bromomethyl)-4-methoxycarbonylphenyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 175879760
tert-butyl 4-[3-amino-4-(aminomethyl)phenyl]piperazine-1-carboxylate
CID 131732196
dimethyl 5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-propan-2-yloxybenzene-1,2-dicarboxylate
CID 163267768

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate (CID 134481570) is tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate is COC(=O)c1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)cc1CBr.
What is the InChIKey of tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate?
The InChIKey is CEDMEAGNFHQGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O4/c1-18(2,3)25-17(23)21-9-7-20(8-10-21)14-5-6-15(16(22)24-4)13(11-14)12-19/h5-6,11H,7-10,12H2,1-4H3.
What are the key properties of tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate?
tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate has a molecular weight of 413.31 g/mol, XLogP of 3.43, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(bromomethyl)-4-methoxycarbonylphenyl]piperazine-1-carboxylate is sourced from PubChem (CID 134481570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).