tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate

C17H25BrN2O2 — CID 174086040

IUPACtert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate
SMILESCC[C@@H]1CN(c2ccc(Br)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25BrN2O2/c1-5-14-12-19(15-8-6-13(18)7-9-15)10-11-20(14)16(21)22-17(2,3)4/h6-9,14H,5,10-12H2,1-4H3/t14-/m1/s1
InChIKeyIHRSBKXSRRZSKG-CQSZACIVSA-N
MW369.30 g/mol
LogP4.28
Rot. Bonds2

About tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate

tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate (PubChem CID 174086040) has the molecular formula C17H25BrN2O2 and a molecular weight of 369.30 g/mol. Its IUPAC name is tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate
PubChem CID174086040
Molecular FormulaC17H25BrN2O2
Molecular Weight369.30 g/mol
Exact Mass368.11
IUPAC Nametert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate
SMILESCC[C@@H]1CN(c2ccc(Br)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25BrN2O2/c1-5-14-12-19(15-8-6-13(18)7-9-15)10-11-20(14)16(21)22-17(2,3)4/h6-9,14H,5,10-12H2,1-4H3/t14-/m1/s1
InChIKeyIHRSBKXSRRZSKG-CQSZACIVSA-N
XLogP4.28
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methane;methyl 5-bromopyridine-2-carboxylate;hydrochloride
CID 158145270
tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 118164545
tert-butyl 4-(4-bromophenyl)-2-[[(2-chloro-4-methylpentanoyl)amino]methyl]piperazine-1-carboxylate
CID 175486205
tert-butyl (2R)-4-[(6S)-6-amino-5,6,7,8-tetrahydronaphthalen-2-yl]-2-ethylpiperazine-1-carboxylate
CID 174086038
2-[(3R)-3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073090
4-[(3R)-3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 45073035
4-[3-benzyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 75088558
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(3-bromo-4-methoxyphenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 171062856
2-bromo-1-[(2R)-4-(4-bromophenyl)-2-(hydroxymethyl)piperazin-1-yl]-2-methylpropan-1-one
CID 170554925
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl (2R)-4-(6-chloro-5-methoxycarbonyl-2-pyridinyl)-2-ethylpiperazine-1-carboxylate
CID 140797558

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate (CID 174086040) is tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate is CC[C@@H]1CN(c2ccc(Br)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate?
The InChIKey is IHRSBKXSRRZSKG-CQSZACIVSA-N. The full InChI is InChI=1S/C17H25BrN2O2/c1-5-14-12-19(15-8-6-13(18)7-9-15)10-11-20(14)16(21)22-17(2,3)4/h6-9,14H,5,10-12H2,1-4H3/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate?
tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate has a molecular weight of 369.30 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate is sourced from PubChem (CID 174086040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).