tert-butyl (2R)-4-[3-(2-bromophenyl)propyl]-2-methylpiperazine-1-carboxylate

C19H29BrN2O2 — CID 169408791

IUPACtert-butyl (2R)-4-[3-(2-bromophenyl)propyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(CCCc2ccccc2Br)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H29BrN2O2/c1-15-14-21(11-7-9-16-8-5-6-10-17(16)20)12-13-22(15)18(23)24-19(2,3)4/h5-6,8,10,15H,7,9,11-14H2,1-4H3/t15-/m1/s1
InChIKeyCKXMHZZQICWGHJ-OAHLLOKOSA-N
MW397.36 g/mol
LogP4.32
Rot. Bonds4

About tert-butyl (2R)-4-[3-(2-bromophenyl)propyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[3-(2-bromophenyl)propyl]-2-methylpiperazine-1-carboxylate (PubChem CID 169408791) has the molecular formula C19H29BrN2O2 and a molecular weight of 397.36 g/mol. Its IUPAC name is tert-butyl (2R)-4-[3-(2-bromophenyl)propyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[3-(2-bromophenyl)propyl]-2-methylpiperazine-1-carboxylate
PubChem CID169408791
Molecular FormulaC19H29BrN2O2
Molecular Weight397.36 g/mol
Exact Mass396.14
IUPAC Nametert-butyl (2R)-4-[3-(2-bromophenyl)propyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(CCCc2ccccc2Br)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H29BrN2O2/c1-15-14-21(11-7-9-16-8-5-6-10-17(16)20)12-13-22(15)18(23)24-19(2,3)4/h5-6,8,10,15H,7,9,11-14H2,1-4H3/t15-/m1/s1
InChIKeyCKXMHZZQICWGHJ-OAHLLOKOSA-N
XLogP4.32
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.36
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-4-(3-hydroxypropyl)-2-methylpiperazine-1-carboxylate
CID 95777078
tert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 169422602
tert-butyl 4-[3-[2-bromo-5-(trifluoromethoxy)phenoxy]propyl]-2-methylpiperazine-1-carboxylate
CID 171115506
tert-butyl 4-[(5-bromonaphthalen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 171396794
tert-butyl 4-[(2-bromo-6-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 171118478
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 (2S)-4-[(2-methoxycarbonyl-3-pyridinyl)methyl]-2-methylpiperazine-1-carboxylate
CID 170906766
tert-butyl (2R)-4-(3-ethoxy-3-oxopropyl)-2-methylpiperazine-1-carboxylate
CID 130211602
tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 139292203
benzyl formate;tert-butyl 4-(3,3-dimethylpentyl)-2-methylpiperazine-1-carboxylate;methyl formate
CID 166459954
tert-butyl (2S)-4-[(3-ethoxycarbonyl-2-iodophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 169449808

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[3-(2-bromophenyl)propyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[3-(2-bromophenyl)propyl]-2-methylpiperazine-1-carboxylate (CID 169408791) is tert-butyl (2R)-4-[3-(2-bromophenyl)propyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[3-(2-bromophenyl)propyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[3-(2-bromophenyl)propyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(CCCc2ccccc2Br)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[3-(2-bromophenyl)propyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is CKXMHZZQICWGHJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H29BrN2O2/c1-15-14-21(11-7-9-16-8-5-6-10-17(16)20)12-13-22(15)18(23)24-19(2,3)4/h5-6,8,10,15H,7,9,11-14H2,1-4H3/t15-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[3-(2-bromophenyl)propyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[3-(2-bromophenyl)propyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 397.36 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[3-(2-bromophenyl)propyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 169408791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).