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

C19H27BrN2O4 — CID 169422602

IUPACtert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1ccc(Br)c(CN2CCN(C(=O)OC(C)(C)C)C(C)C2)c1
InChIInChI=1S/C19H27BrN2O4/c1-13-11-21(8-9-22(13)18(24)26-19(2,3)4)12-15-10-14(17(23)25-5)6-7-16(15)20/h6-7,10,13H,8-9,11-12H2,1-5H3
InChIKeyMEVSLORMSVHPLS-UHFFFAOYSA-N
MW427.34 g/mol
LogP3.68
Rot. Bonds3

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

tert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 169422602) has the molecular formula C19H27BrN2O4 and a molecular weight of 427.34 g/mol. Its IUPAC name is tert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
PubChem CID169422602
Molecular FormulaC19H27BrN2O4
Molecular Weight427.34 g/mol
Exact Mass426.12
IUPAC Nametert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCOC(=O)c1ccc(Br)c(CN2CCN(C(=O)OC(C)(C)C)C(C)C2)c1
InChIInChI=1S/C19H27BrN2O4/c1-13-11-21(8-9-22(13)18(24)26-19(2,3)4)12-15-10-14(17(23)25-5)6-7-16(15)20/h6-7,10,13H,8-9,11-12H2,1-5H3
InChIKeyMEVSLORMSVHPLS-UHFFFAOYSA-N
XLogP3.68
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.34
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 174989851
methyl 4-bromo-3-[[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 169422597
methyl 4-bromo-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]methyl]benzoate
CID 169422599
tert-butyl (2S)-4-[(2-methoxycarbonyl-3-pyridinyl)methyl]-2-methylpiperazine-1-carboxylate
CID 170906766
tert-butyl 4-benzyl-2-methylpiperazine-1-carboxylate;methyl 2-methyl-3-oxo-1H-isoindole-5-carboxylate
CID 145386490
tert-butyl 4-[(5-bromonaphthalen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 171396794
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
tert-butyl (2R)-4-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 168509822
tert-butyl (2R)-4-[3-(2-bromophenyl)propyl]-2-methylpiperazine-1-carboxylate
CID 169408791
2-[3-methoxy-4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]acetic acid
CID 67127754
tert-butyl 4-[[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 176514481
tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 139292203

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate (CID 169422602) is tert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate is COC(=O)c1ccc(Br)c(CN2CCN(C(=O)OC(C)(C)C)C(C)C2)c1.
What is the InChIKey of tert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is MEVSLORMSVHPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BrN2O4/c1-13-11-21(8-9-22(13)18(24)26-19(2,3)4)12-15-10-14(17(23)25-5)6-7-16(15)20/h6-7,10,13H,8-9,11-12H2,1-5H3.
What are the key properties of tert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 427.34 g/mol, XLogP of 3.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 169422602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).