tert-butyl 4-[(1S)-2-amino-1-(4-bromophenyl)ethyl]piperazine-1-carboxylate

C17H26BrN3O2 — CID 28703969

IUPACtert-butyl 4-[(1S)-2-amino-1-(4-bromophenyl)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@H](CN)c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H26BrN3O2/c1-17(2,3)23-16(22)21-10-8-20(9-11-21)15(12-19)13-4-6-14(18)7-5-13/h4-7,15H,8-12,19H2,1-3H3/t15-/m1/s1
InChIKeyJMFUAWTWLKXIEF-OAHLLOKOSA-N
MW384.32 g/mol
LogP3.00
Rot. Bonds3

About tert-butyl 4-[(1S)-2-amino-1-(4-bromophenyl)ethyl]piperazine-1-carboxylate

tert-butyl 4-[(1S)-2-amino-1-(4-bromophenyl)ethyl]piperazine-1-carboxylate (PubChem CID 28703969) has the molecular formula C17H26BrN3O2 and a molecular weight of 384.32 g/mol. Its IUPAC name is tert-butyl 4-[(1S)-2-amino-1-(4-bromophenyl)ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(1S)-2-amino-1-(4-bromophenyl)ethyl]piperazine-1-carboxylate
PubChem CID28703969
Molecular FormulaC17H26BrN3O2
Molecular Weight384.32 g/mol
Exact Mass383.12
IUPAC Nametert-butyl 4-[(1S)-2-amino-1-(4-bromophenyl)ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN([C@H](CN)c2ccc(Br)cc2)CC1
InChIInChI=1S/C17H26BrN3O2/c1-17(2,3)23-16(22)21-10-8-20(9-11-21)15(12-19)13-4-6-14(18)7-5-13/h4-7,15H,8-12,19H2,1-3H3/t15-/m1/s1
InChIKeyJMFUAWTWLKXIEF-OAHLLOKOSA-N
XLogP3.00
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.32
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(1R)-2-amino-1-phenylethyl]piperazine-1-carboxylate
CID 51623312
tert-butyl 4-[(1R)-2-amino-1-(4-methoxyphenyl)ethyl]piperazine-1-carboxylate
CID 28703897
tert-butyl 4-[2-amino-1-(2-bromophenyl)ethyl]piperazine-1-carboxylate
CID 104933462
tert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate
CID 175168311
tert-butyl 4-[2-amino-1-(furan-2-yl)ethyl]piperazine-1-carboxylate
CID 82020206
tert-butyl 4-(3-hydroxy-1-phenylpropyl)piperazine-1-carboxylate
CID 142661174
tert-butyl 4-[1,2-bis(4-methoxyphenyl)ethyl]piperazine-1-carboxylate;ethane
CID 143935572
tert-butyl 4-[1-(4-bromophenyl)-2-ethoxy-2-oxoethyl]piperidine-1-carboxylate
CID 121454620
tert-butyl 4-[2-amino-1-(5-methylfuran-2-yl)ethyl]-1,4-diazepane-1-carboxylate
CID 104933454
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-[2-amino-1-(4-bromophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 121454648
tert-butyl 4-[2-(dipropylamino)-1-phenylethyl]piperazine-1-carboxylate
CID 58786483

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(1S)-2-amino-1-(4-bromophenyl)ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(1S)-2-amino-1-(4-bromophenyl)ethyl]piperazine-1-carboxylate (CID 28703969) is tert-butyl 4-[(1S)-2-amino-1-(4-bromophenyl)ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(1S)-2-amino-1-(4-bromophenyl)ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(1S)-2-amino-1-(4-bromophenyl)ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN([C@H](CN)c2ccc(Br)cc2)CC1.
What is the InChIKey of tert-butyl 4-[(1S)-2-amino-1-(4-bromophenyl)ethyl]piperazine-1-carboxylate?
The InChIKey is JMFUAWTWLKXIEF-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H26BrN3O2/c1-17(2,3)23-16(22)21-10-8-20(9-11-21)15(12-19)13-4-6-14(18)7-5-13/h4-7,15H,8-12,19H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl 4-[(1S)-2-amino-1-(4-bromophenyl)ethyl]piperazine-1-carboxylate?
tert-butyl 4-[(1S)-2-amino-1-(4-bromophenyl)ethyl]piperazine-1-carboxylate has a molecular weight of 384.32 g/mol, XLogP of 3.00, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(1S)-2-amino-1-(4-bromophenyl)ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 28703969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).