tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate;oxalic acid

C14H25BrN2O6 — CID 134129754

IUPACtert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate;oxalic acid
SMILESCC(C)(C)OC(=O)N1CCN(CCCBr)CC1.O=C(O)C(=O)O
InChIInChI=1S/C12H23BrN2O2.C2H2O4/c1-12(2,3)17-11(16)15-9-7-14(8-10-15)6-4-5-13;3-1(4)2(5)6/h4-10H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyPGGGRWVFFKHVIY-UHFFFAOYSA-N
MW397.27 g/mol
LogP1.48
Rot. Bonds3

About tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate;oxalic acid

tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate;oxalic acid (PubChem CID 134129754) has the molecular formula C14H25BrN2O6 and a molecular weight of 397.27 g/mol. Its IUPAC name is tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate;oxalic acid.

Molecular Properties

Compound Nametert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate;oxalic acid
PubChem CID134129754
Molecular FormulaC14H25BrN2O6
Molecular Weight397.27 g/mol
Exact Mass396.09
IUPAC Nametert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate;oxalic acid
SMILESCC(C)(C)OC(=O)N1CCN(CCCBr)CC1.O=C(O)C(=O)O
InChIInChI=1S/C12H23BrN2O2.C2H2O4/c1-12(2,3)17-11(16)15-9-7-14(8-10-15)6-4-5-13;3-1(4)2(5)6/h4-10H2,1-3H3;(H,3,4)(H,5,6)
InChIKeyPGGGRWVFFKHVIY-UHFFFAOYSA-N
XLogP1.48
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.27
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate
CID 15946517
tert-butyl 4-(5-hydroxypentyl)piperazine-1-carboxylate
CID 82123975
tert-butyl 4-(6-aminohexyl)piperazine-1-carboxylate
CID 171785165
tert-butyl 4-(2-bromoethyl)-1,4-diazepane-1-carboxylate
CID 114293385
tert-butyl 4-(3,3-dimethylbutyl)piperazine-1-carboxylate;ethane
CID 143188940
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]propane-1-sulfinic acid
CID 58575809
tert-butyl 4-(2-aminoethyl)piperazine-1-carboxylate;hydrochloride
CID 134159111
tert-butyl 4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazine-1-carboxylate
CID 178069200
tert-butyl 4-[3-(cyclopropylamino)propyl]piperazine-1-carboxylate
CID 107243480
tert-butyl 4-[2-(4-hydroxybutoxy)ethyl]piperazine-1-carboxylate
CID 139791303
tert-butyl 4-ethylpiperazine-1-carboxylate
CID 21224793
3-[4-[(2-methylpropan-2-yl)oxycarbonyl]-1,4-diazepan-1-yl]propanoic acid
CID 18526454

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate;oxalic acid?
The IUPAC name of tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate;oxalic acid (CID 134129754) is tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate;oxalic acid.
What is the SMILES notation for tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate;oxalic acid?
The canonical SMILES for tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate;oxalic acid is CC(C)(C)OC(=O)N1CCN(CCCBr)CC1.O=C(O)C(=O)O.
What is the InChIKey of tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate;oxalic acid?
The InChIKey is PGGGRWVFFKHVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23BrN2O2.C2H2O4/c1-12(2,3)17-11(16)15-9-7-14(8-10-15)6-4-5-13;3-1(4)2(5)6/h4-10H2,1-3H3;(H,3,4)(H,5,6).
What are the key properties of tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate;oxalic acid?
tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate;oxalic acid has a molecular weight of 397.27 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-bromopropyl)piperazine-1-carboxylate;oxalic acid is sourced from PubChem (CID 134129754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).