tert-butyl 4-(4-bromophenyl)-2-[[(2-chloro-4-methylpentanoyl)amino]methyl]piperazine-1-carboxylate

C22H33BrClN3O3 — CID 175486205

IUPACtert-butyl 4-(4-bromophenyl)-2-[[(2-chloro-4-methylpentanoyl)amino]methyl]piperazine-1-carboxylate
SMILESCC(C)CC(Cl)C(=O)NCC1CN(c2ccc(Br)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H33BrClN3O3/c1-15(2)12-19(24)20(28)25-13-18-14-26(17-8-6-16(23)7-9-17)10-11-27(18)21(29)30-22(3,4)5/h6-9,15,18-19H,10-14H2,1-5H3,(H,25,28)
InChIKeyOQIKNZBNLSEMKD-UHFFFAOYSA-N
MW502.88 g/mol
LogP4.64
Rot. Bonds6

About tert-butyl 4-(4-bromophenyl)-2-[[(2-chloro-4-methylpentanoyl)amino]methyl]piperazine-1-carboxylate

tert-butyl 4-(4-bromophenyl)-2-[[(2-chloro-4-methylpentanoyl)amino]methyl]piperazine-1-carboxylate (PubChem CID 175486205) has the molecular formula C22H33BrClN3O3 and a molecular weight of 502.88 g/mol. Its IUPAC name is tert-butyl 4-(4-bromophenyl)-2-[[(2-chloro-4-methylpentanoyl)amino]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-bromophenyl)-2-[[(2-chloro-4-methylpentanoyl)amino]methyl]piperazine-1-carboxylate
PubChem CID175486205
Molecular FormulaC22H33BrClN3O3
Molecular Weight502.88 g/mol
Exact Mass501.14
IUPAC Nametert-butyl 4-(4-bromophenyl)-2-[[(2-chloro-4-methylpentanoyl)amino]methyl]piperazine-1-carboxylate
SMILESCC(C)CC(Cl)C(=O)NCC1CN(c2ccc(Br)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C22H33BrClN3O3/c1-15(2)12-19(24)20(28)25-13-18-14-26(17-8-6-16(23)7-9-17)10-11-27(18)21(29)30-22(3,4)5/h6-9,15,18-19H,10-14H2,1-5H3,(H,25,28)
InChIKeyOQIKNZBNLSEMKD-UHFFFAOYSA-N
XLogP4.64
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.88
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate
CID 174086040
tert-butyl 4-(4-aminophenyl)-2-(hydroxymethyl)piperazine-1-carboxylate
CID 118164545
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 (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-(difluoromethyl)piperazine-1-carboxylate
CID 145440850
tert-butyl 2-(hydroxymethyl)-4-[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-5-yl]piperazine-1-carboxylate
CID 156711632
(2R)-4-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 51440493
tert-butyl 2-(hydroxymethyl)-4-(4-nitrophenyl)piperazine-1-carboxylate;1-O-tert-butyl 2-O-methyl 4-(4-nitrophenyl)piperazine-1,2-dicarboxylate
CID 158163058

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromophenyl)-2-[[(2-chloro-4-methylpentanoyl)amino]methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-bromophenyl)-2-[[(2-chloro-4-methylpentanoyl)amino]methyl]piperazine-1-carboxylate (CID 175486205) is tert-butyl 4-(4-bromophenyl)-2-[[(2-chloro-4-methylpentanoyl)amino]methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-bromophenyl)-2-[[(2-chloro-4-methylpentanoyl)amino]methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-bromophenyl)-2-[[(2-chloro-4-methylpentanoyl)amino]methyl]piperazine-1-carboxylate is CC(C)CC(Cl)C(=O)NCC1CN(c2ccc(Br)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(4-bromophenyl)-2-[[(2-chloro-4-methylpentanoyl)amino]methyl]piperazine-1-carboxylate?
The InChIKey is OQIKNZBNLSEMKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BrClN3O3/c1-15(2)12-19(24)20(28)25-13-18-14-26(17-8-6-16(23)7-9-17)10-11-27(18)21(29)30-22(3,4)5/h6-9,15,18-19H,10-14H2,1-5H3,(H,25,28).
What are the key properties of tert-butyl 4-(4-bromophenyl)-2-[[(2-chloro-4-methylpentanoyl)amino]methyl]piperazine-1-carboxylate?
tert-butyl 4-(4-bromophenyl)-2-[[(2-chloro-4-methylpentanoyl)amino]methyl]piperazine-1-carboxylate has a molecular weight of 502.88 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-bromophenyl)-2-[[(2-chloro-4-methylpentanoyl)amino]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 175486205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).