tert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate

C19H29BrN2O2 — CID 170919256

IUPACtert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate
SMILESCc1cc(CN2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)cc(C)c1Br
InChIInChI=1S/C19H29BrN2O2/c1-13-9-16(10-14(2)17(13)20)12-21-7-8-22(11-15(21)3)18(23)24-19(4,5)6/h9-10,15H,7-8,11-12H2,1-6H3/t15-/m0/s1
InChIKeyWFXRWRCUXUXGLN-HNNXBMFYSA-N
MW397.36 g/mol
LogP4.51
Rot. Bonds2

About tert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate (PubChem CID 170919256) has the molecular formula C19H29BrN2O2 and a molecular weight of 397.36 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate
PubChem CID170919256
Molecular FormulaC19H29BrN2O2
Molecular Weight397.36 g/mol
Exact Mass396.14
IUPAC Nametert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate
SMILESCc1cc(CN2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)cc(C)c1Br
InChIInChI=1S/C19H29BrN2O2/c1-13-9-16(10-14(2)17(13)20)12-21-7-8-22(11-15(21)3)18(23)24-19(4,5)6/h9-10,15H,7-8,11-12H2,1-6H3/t15-/m0/s1
InChIKeyWFXRWRCUXUXGLN-HNNXBMFYSA-N
XLogP4.51
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 97177200
tert-butyl 3-methyl-4-(pyridin-4-ylmethyl)piperazine-1-carboxylate
CID 71635020
tert-butyl (3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 142483084
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
tert-butyl (3R)-4-[[4-bromo-3-(methoxymethyl)phenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 170919014
tert-butyl (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
tert-butyl 4-[(4-chloro-2-ethyl-6-methylphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 146478797
tert-butyl (3S)-4-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 168510183
tert-butyl 4-[[3-(2-chloropyrimidin-4-yl)-4-methylphenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 87247322
tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
CID 70304372
tert-butyl (3R)-4-[(2-bromo-6-methoxyphenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 171934484
2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072538

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate (CID 170919256) is tert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate is Cc1cc(CN2CCN(C(=O)OC(C)(C)C)C[C@@H]2C)cc(C)c1Br.
What is the InChIKey of tert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is WFXRWRCUXUXGLN-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H29BrN2O2/c1-13-9-16(10-14(2)17(13)20)12-21-7-8-22(11-15(21)3)18(23)24-19(4,5)6/h9-10,15H,7-8,11-12H2,1-6H3/t15-/m0/s1.
What are the key properties of tert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 397.36 g/mol, XLogP of 4.51, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-4-[(4-bromo-3,5-dimethylphenyl)methyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 170919256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).