tert-butyl (3R)-4-[[4-bromo-3-(methoxymethyl)phenyl]methyl]-3-methylpiperazine-1-carboxylate

C19H29BrN2O3 — CID 170919014

IUPACtert-butyl (3R)-4-[[4-bromo-3-(methoxymethyl)phenyl]methyl]-3-methylpiperazine-1-carboxylate
SMILESCOCc1cc(CN2CCN(C(=O)OC(C)(C)C)C[C@H]2C)ccc1Br
InChIInChI=1S/C19H29BrN2O3/c1-14-11-22(18(23)25-19(2,3)4)9-8-21(14)12-15-6-7-17(20)16(10-15)13-24-5/h6-7,10,14H,8-9,11-13H2,1-5H3/t14-/m1/s1
InChIKeyZIMOFJGTYGUTTQ-CQSZACIVSA-N
MW413.36 g/mol
LogP4.04
Rot. Bonds4

About tert-butyl (3R)-4-[[4-bromo-3-(methoxymethyl)phenyl]methyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-[[4-bromo-3-(methoxymethyl)phenyl]methyl]-3-methylpiperazine-1-carboxylate (PubChem CID 170919014) has the molecular formula C19H29BrN2O3 and a molecular weight of 413.36 g/mol. Its IUPAC name is tert-butyl (3R)-4-[[4-bromo-3-(methoxymethyl)phenyl]methyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[[4-bromo-3-(methoxymethyl)phenyl]methyl]-3-methylpiperazine-1-carboxylate
PubChem CID170919014
Molecular FormulaC19H29BrN2O3
Molecular Weight413.36 g/mol
Exact Mass412.14
IUPAC Nametert-butyl (3R)-4-[[4-bromo-3-(methoxymethyl)phenyl]methyl]-3-methylpiperazine-1-carboxylate
SMILESCOCc1cc(CN2CCN(C(=O)OC(C)(C)C)C[C@H]2C)ccc1Br
InChIInChI=1S/C19H29BrN2O3/c1-14-11-22(18(23)25-19(2,3)4)9-8-21(14)12-15-6-7-17(20)16(10-15)13-24-5/h6-7,10,14H,8-9,11-13H2,1-5H3/t14-/m1/s1
InChIKeyZIMOFJGTYGUTTQ-CQSZACIVSA-N
XLogP4.04
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-4-[(3-bromo-4-chlorophenyl)methyl]-3-methylpiperazine-1-carboxylate
CID 142483084
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CID 170919256
3-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072537
tert-butyl (3S)-4-[(4-bromo-2-methoxyphenyl)methyl]-3-methylpiperazine-1-carboxylate
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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 (3R)-4-[(6-chloro-3-pyridinyl)methyl]-3-methylpiperazine-1-carboxylate
CID 86329298
tert-butyl (3S)-4-[4-[(3S)-4-benzyl-3-methylpiperazin-1-yl]-3-(methoxymethyl)phenyl]-3-methylpiperazine-1-carboxylate
CID 53385410
tert-butyl (3R)-4-[(2-bromo-6-methoxyphenyl)methyl]-3-methylpiperazine-1-carboxylate
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tert-butyl (3S)-4-[[4-chloro-3-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-methylpiperazine-1-carboxylate
CID 142482953
2-[[2-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45072538
tert-butyl (3R)-4-benzyl-3-methyl-1,4-diazepane-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[[4-bromo-3-(methoxymethyl)phenyl]methyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[[4-bromo-3-(methoxymethyl)phenyl]methyl]-3-methylpiperazine-1-carboxylate (CID 170919014) is tert-butyl (3R)-4-[[4-bromo-3-(methoxymethyl)phenyl]methyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[[4-bromo-3-(methoxymethyl)phenyl]methyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[[4-bromo-3-(methoxymethyl)phenyl]methyl]-3-methylpiperazine-1-carboxylate is COCc1cc(CN2CCN(C(=O)OC(C)(C)C)C[C@H]2C)ccc1Br.
What is the InChIKey of tert-butyl (3R)-4-[[4-bromo-3-(methoxymethyl)phenyl]methyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is ZIMOFJGTYGUTTQ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H29BrN2O3/c1-14-11-22(18(23)25-19(2,3)4)9-8-21(14)12-15-6-7-17(20)16(10-15)13-24-5/h6-7,10,14H,8-9,11-13H2,1-5H3/t14-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[[4-bromo-3-(methoxymethyl)phenyl]methyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[[4-bromo-3-(methoxymethyl)phenyl]methyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 413.36 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[[4-bromo-3-(methoxymethyl)phenyl]methyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 170919014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).