tert-butyl (2R)-4-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate

C15H23BrN2O2S — CID 168509822

IUPACtert-butyl (2R)-4-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2cc(Br)cs2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23BrN2O2S/c1-11-8-17(9-13-7-12(16)10-21-13)5-6-18(11)14(19)20-15(2,3)4/h7,10-11H,5-6,8-9H2,1-4H3/t11-/m1/s1
InChIKeyJRACUIAEXQKSIP-LLVKDONJSA-N
MW375.33 g/mol
LogP3.95
Rot. Bonds2

About tert-butyl (2R)-4-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2R)-4-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 168509822) has the molecular formula C15H23BrN2O2S and a molecular weight of 375.33 g/mol. Its IUPAC name is tert-butyl (2R)-4-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-4-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
PubChem CID168509822
Molecular FormulaC15H23BrN2O2S
Molecular Weight375.33 g/mol
Exact Mass374.07
IUPAC Nametert-butyl (2R)-4-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(Cc2cc(Br)cs2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C15H23BrN2O2S/c1-11-8-17(9-13-7-12(16)10-21-13)5-6-18(11)14(19)20-15(2,3)4/h7,10-11H,5-6,8-9H2,1-4H3/t11-/m1/s1
InChIKeyJRACUIAEXQKSIP-LLVKDONJSA-N
XLogP3.95
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 139292203
tert-butyl (2R)-4-(cyclopenta-1,4-dien-1-ylmethyl)-2-methylpiperazine-1-carboxylate
CID 163727927
3-[[(3S)-3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]benzoic acid
CID 45073033
tert-butyl 4-[(2-bromo-5-methoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 169422602
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
tert-butyl 4-[(5-bromonaphthalen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 171396794
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-[(3-bromo-5-phenylmethoxycarbonylphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 171383380
tert-butyl (2S)-4-[[2,5-dimethyl-3-(thiaziridin-2-yl)phenyl]methyl]-2-methylpiperazine-1-carboxylate
CID 145440596
tert-butyl 4-[(2-bromo-6-propan-2-yloxyphenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 171118478

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-4-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate (CID 168509822) is tert-butyl (2R)-4-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-4-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-4-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(Cc2cc(Br)cs2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-4-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is JRACUIAEXQKSIP-LLVKDONJSA-N. The full InChI is InChI=1S/C15H23BrN2O2S/c1-11-8-17(9-13-7-12(16)10-21-13)5-6-18(11)14(19)20-15(2,3)4/h7,10-11H,5-6,8-9H2,1-4H3/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-4-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2R)-4-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 375.33 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[(4-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 168509822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).