tert-butyl 4-[(2-bromo-6-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate

C20H31BrN2O3 — CID 171118478

IUPACtert-butyl 4-[(2-bromo-6-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCC(C)Oc1cccc(Br)c1CN1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C20H31BrN2O3/c1-14(2)25-18-9-7-8-17(21)16(18)13-22-10-11-23(15(3)12-22)19(24)26-20(4,5)6/h7-9,14-15H,10-13H2,1-6H3
InChIKeyRVEUDQMMIDXQJD-UHFFFAOYSA-N
MW427.38 g/mol
LogP4.68
Rot. Bonds4

About tert-butyl 4-[(2-bromo-6-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[(2-bromo-6-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 171118478) has the molecular formula C20H31BrN2O3 and a molecular weight of 427.38 g/mol. Its IUPAC name is tert-butyl 4-[(2-bromo-6-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2-bromo-6-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
PubChem CID171118478
Molecular FormulaC20H31BrN2O3
Molecular Weight427.38 g/mol
Exact Mass426.15
IUPAC Nametert-butyl 4-[(2-bromo-6-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
SMILESCC(C)Oc1cccc(Br)c1CN1CCN(C(=O)OC(C)(C)C)C(C)C1
InChIInChI=1S/C20H31BrN2O3/c1-14(2)25-18-9-7-8-17(21)16(18)13-22-10-11-23(15(3)12-22)19(24)26-20(4,5)6/h7-9,14-15H,10-13H2,1-6H3
InChIKeyRVEUDQMMIDXQJD-UHFFFAOYSA-N
XLogP4.68
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.38
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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-[3-(2-bromophenyl)propyl]-2-methylpiperazine-1-carboxylate
CID 169408791
tert-butyl (2R)-4-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 168509822
tert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 169422602
tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 139292203
tert-butyl (3R)-4-[(2-bromo-6-methoxyphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 171934484
tert-butyl (2R)-4-(cyclopenta-1,4-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate
CID 163727927
tert-butyl 4-[(4-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 174989851
2-methyl-2-[4-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]phenyl]propanedioic acid
CID 68947115
tert-butyl 4-[[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 176514481
tert-butyl 4-(cyclohexa-1,5-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate
CID 167512972

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2-bromo-6-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2-bromo-6-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate (CID 171118478) is tert-butyl 4-[(2-bromo-6-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2-bromo-6-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2-bromo-6-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate is CC(C)Oc1cccc(Br)c1CN1CCN(C(=O)OC(C)(C)C)C(C)C1.
What is the InChIKey of tert-butyl 4-[(2-bromo-6-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is RVEUDQMMIDXQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN2O3/c1-14(2)25-18-9-7-8-17(21)16(18)13-22-10-11-23(15(3)12-22)19(24)26-20(4,5)6/h7-9,14-15H,10-13H2,1-6H3.
What are the key properties of tert-butyl 4-[(2-bromo-6-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[(2-bromo-6-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 427.38 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2-bromo-6-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 171118478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).