tert-butyl 3-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1-carboxylate

C17H24BrN3O3 — CID 58284918

IUPACtert-butyl 3-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(CC(=O)Nc2ccccc2Br)C1
InChIInChI=1S/C17H24BrN3O3/c1-17(2,3)24-16(23)21-9-8-19-12(11-21)10-15(22)20-14-7-5-4-6-13(14)18/h4-7,12,19H,8-11H2,1-3H3,(H,20,22)
InChIKeyFWUCJHJTRWMCOG-UHFFFAOYSA-N
MW398.30 g/mol
LogP2.99
Rot. Bonds3

About tert-butyl 3-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1-carboxylate

tert-butyl 3-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 58284918) has the molecular formula C17H24BrN3O3 and a molecular weight of 398.30 g/mol. Its IUPAC name is tert-butyl 3-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1-carboxylate
PubChem CID58284918
Molecular FormulaC17H24BrN3O3
Molecular Weight398.30 g/mol
Exact Mass397.10
IUPAC Nametert-butyl 3-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCNC(CC(=O)Nc2ccccc2Br)C1
InChIInChI=1S/C17H24BrN3O3/c1-17(2,3)24-16(23)21-9-8-19-12(11-21)10-15(22)20-14-7-5-4-6-13(14)18/h4-7,12,19H,8-11H2,1-3H3,(H,20,22)
InChIKeyFWUCJHJTRWMCOG-UHFFFAOYSA-N
XLogP2.99
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylate
CID 66769790
tert-butyl (3S)-3-[(2-bromoanilino)methyl]pyrrolidine-1-carboxylate
CID 97057064
tert-butyl 3-(2-methylprop-2-enyl)piperazine-1-carboxylate
CID 176939396
tert-butyl (3S)-3-(2-bromoanilino)piperidine-1-carboxylate
CID 97056734
3-[2-(2-bromo-4-chloroanilino)-2-oxoethyl]piperazine-1-carboxylic acid
CID 67460239
4-bromo-3-chloro-2-[[(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methylamino]benzoic acid
CID 155684227
tert-butyl (3R)-3-[[3-bromo-6-(cyclopropanecarbonylamino)-2-pyridinyl]oxymethyl]piperazine-1-carboxylate
CID 177261992
tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate
CID 53407692
tert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperazine-1-carboxylate
CID 139034686
tert-butyl 3-phenylpiperazine-1-carboxylate
CID 2735358
4-bromo-3-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]-6-(2-propan-2-ylanilino)benzoic acid
CID 166870488
tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
CID 45072245

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1-carboxylate (CID 58284918) is tert-butyl 3-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCNC(CC(=O)Nc2ccccc2Br)C1.
What is the InChIKey of tert-butyl 3-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is FWUCJHJTRWMCOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrN3O3/c1-17(2,3)24-16(23)21-9-8-19-12(11-21)10-15(22)20-14-7-5-4-6-13(14)18/h4-7,12,19H,8-11H2,1-3H3,(H,20,22).
What are the key properties of tert-butyl 3-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1-carboxylate?
tert-butyl 3-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 398.30 g/mol, XLogP of 2.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(2-bromoanilino)-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 58284918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).