tert-butyl 4-[(3-bromo-5-phenylmethoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate

C25H31BrN2O4 — CID 171383380

IUPACtert-butyl 4-[(3-bromo-5-phenylmethoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(Cc2cc(Br)cc(C(=O)OCc3ccccc3)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H31BrN2O4/c1-18-15-27(10-11-28(18)24(30)32-25(2,3)4)16-20-12-21(14-22(26)13-20)23(29)31-17-19-8-6-5-7-9-19/h5-9,12-14,18H,10-11,15-17H2,1-4H3
InChIKeyUCADXXAHLIGLHU-UHFFFAOYSA-N
MW503.44 g/mol
LogP5.25
Rot. Bonds5

About tert-butyl 4-[(3-bromo-5-phenylmethoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[(3-bromo-5-phenylmethoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 171383380) has the molecular formula C25H31BrN2O4 and a molecular weight of 503.44 g/mol. Its IUPAC name is tert-butyl 4-[(3-bromo-5-phenylmethoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-bromo-5-phenylmethoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
PubChem CID171383380
Molecular FormulaC25H31BrN2O4
Molecular Weight503.44 g/mol
Exact Mass502.15
IUPAC Nametert-butyl 4-[(3-bromo-5-phenylmethoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(Cc2cc(Br)cc(C(=O)OCc3ccccc3)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C25H31BrN2O4/c1-18-15-27(10-11-28(18)24(30)32-25(2,3)4)16-20-12-21(14-22(26)13-20)23(29)31-17-19-8-6-5-7-9-19/h5-9,12-14,18H,10-11,15-17H2,1-4H3
InChIKeyUCADXXAHLIGLHU-UHFFFAOYSA-N
XLogP5.25
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.44
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 139292203
benzyl 3-bromo-5-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 171383376
tert-butyl (2S)-2-methyl-4-[(1-phenylmethoxycarbonylpiperidin-4-yl)methyl]piperazine-1-carboxylate
CID 175984578
tert-butyl (2R)-4-[(3-iodo-5-methoxy-4-phenylmethoxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 176508059
tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 174989851
benzyl 4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023009
benzyl (2S)-4-ethyl-2-methylpiperazine-1-carboxylate
CID 71023012
tert-butyl 4-[(5-bromonaphthalen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 171396794
4-O-benzyl 1-O-tert-butyl (2S)-2-methyl-1,4-diazepane-1,4-dicarboxylate
CID 102341805
2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid
CID 68947115
tert-butyl (2R)-4-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 168509822

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-bromo-5-phenylmethoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-bromo-5-phenylmethoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate (CID 171383380) is tert-butyl 4-[(3-bromo-5-phenylmethoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-bromo-5-phenylmethoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-bromo-5-phenylmethoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate is CC1CN(Cc2cc(Br)cc(C(=O)OCc3ccccc3)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(3-bromo-5-phenylmethoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is UCADXXAHLIGLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31BrN2O4/c1-18-15-27(10-11-28(18)24(30)32-25(2,3)4)16-20-12-21(14-22(26)13-20)23(29)31-17-19-8-6-5-7-9-19/h5-9,12-14,18H,10-11,15-17H2,1-4H3.
What are the key properties of tert-butyl 4-[(3-bromo-5-phenylmethoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[(3-bromo-5-phenylmethoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 503.44 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-bromo-5-phenylmethoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 171383380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).