tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate

C17H24BrN3O3 — CID 60601996

IUPACtert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)NCc2cccc(Br)c2)CC1
InChIInChI=1S/C17H24BrN3O3/c1-17(2,3)24-16(23)21-9-7-20(8-10-21)15(22)19-12-13-5-4-6-14(18)11-13/h4-6,11H,7-10,12H2,1-3H3,(H,19,22)
InChIKeyOETOMDVQLUBHRT-UHFFFAOYSA-N
MW398.30 g/mol
LogP3.21
Rot. Bonds2

About tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate

tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate (PubChem CID 60601996) has the molecular formula C17H24BrN3O3 and a molecular weight of 398.30 g/mol. Its IUPAC name is tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
PubChem CID60601996
Molecular FormulaC17H24BrN3O3
Molecular Weight398.30 g/mol
Exact Mass397.10
IUPAC Nametert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)NCc2cccc(Br)c2)CC1
InChIInChI=1S/C17H24BrN3O3/c1-17(2,3)24-16(23)21-9-7-20(8-10-21)15(22)19-12-13-5-4-6-14(18)11-13/h4-6,11H,7-10,12H2,1-3H3,(H,19,22)
InChIKeyOETOMDVQLUBHRT-UHFFFAOYSA-N
XLogP3.21
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-acetyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 108898818
tert-butyl 4-[(3-bromophenyl)methylamino]piperidine-1-carboxylate;ethane
CID 143006069
N-[(3-bromophenyl)methyl]azepane-1-carboxamide
CID 60605583
tert-butyl 4-[(2-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate
CID 54156094
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]pyrrolidine-1-carboxylate
CID 96951609
N-[(3-bromophenyl)methyl]-4-(2-methoxyphenyl)piperazine-1-carboxamide
CID 108898943
N-[(3-bromophenyl)methyl]thiomorpholine-4-carboxamide
CID 60601822
4-benzyl-N-[(3-bromophenyl)methyl]piperazine-1-carboxamide
CID 108898851
benzyl 4-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methylcarbamoyl]piperazine-1-carboxylate
CID 22229204
tert-butyl (3R)-3-[(3-bromophenyl)methylamino]piperidine-1-carboxylate
CID 53256485
N-[(3-bromophenyl)methyl]-4-(2-fluorophenyl)piperazine-1-carboxamide
CID 108898979
tert-butyl N-[[3-[(piperazine-1-carbonylamino)methyl]phenyl]methyl]carbamate
CID 56611439

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate (CID 60601996) is tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)NCc2cccc(Br)c2)CC1.
What is the InChIKey of tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate?
The InChIKey is OETOMDVQLUBHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O3/c1-17(2,3)24-16(23)21-9-7-20(8-10-21)15(22)19-12-13-5-4-6-14(18)11-13/h4-6,11H,7-10,12H2,1-3H3,(H,19,22).
What are the key properties of tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate?
tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate has a molecular weight of 398.30 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-bromophenyl)methylcarbamoyl]piperazine-1-carboxylate is sourced from PubChem (CID 60601996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).