(2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid

C11H15BrN2O2S — CID 68892622

IUPAC(2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(Cc2ccc(Br)s2)CCN1C(=O)O
InChIInChI=1S/C11H15BrN2O2S/c1-8-6-13(4-5-14(8)11(15)16)7-9-2-3-10(12)17-9/h2-3,8H,4-7H2,1H3,(H,15,16)/t8-/m0/s1
InChIKeyNWTGWGRNSPTXED-QMMMGPOBSA-N
MW319.22 g/mol
LogP2.69
Rot. Bonds2

About (2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid

(2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid (PubChem CID 68892622) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is (2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid
PubChem CID68892622
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC Name(2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(Cc2ccc(Br)s2)CCN1C(=O)O
InChIInChI=1S/C11H15BrN2O2S/c1-8-6-13(4-5-14(8)11(15)16)7-9-2-3-10(12)17-9/h2-3,8H,4-7H2,1H3,(H,15,16)/t8-/m0/s1
InChIKeyNWTGWGRNSPTXED-QMMMGPOBSA-N
XLogP2.69
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 86634994
4-[(5-bromothiophen-2-yl)methyl]-1-ethyl-2-methylpiperazine
CID 63635018
1-[(5-bromothiophen-2-yl)methyl]piperidine-3,4-dicarboxylic acid
CID 112568140
(2S)-4-[(6-bromo-2-pyridinyl)methyl]-2-methylpiperazine-1-carboxylic acid
CID 87614140
(2S)-4-[(5-bromothiophen-2-yl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylic acid
CID 69261350
1-[(5-bromothiophen-2-yl)methyl]pyrrolidine-3,4-diol
CID 106672227
1-[(5-bromothiophen-2-yl)methyl]-4-methylpiperazine
CID 677217
4-[(5-bromothiophen-2-yl)methyl]-6-methyl-1,4-thiazepane
CID 130820270
2-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetic acid
CID 79608935
1-[(5-bromothiophen-2-yl)methyl]-3-ethylpyrrolidine
CID 115688536
1-[(5-bromothiophen-2-yl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 55219165
1-[(5-bromothiophen-2-yl)methyl]-N-methylpiperidine-4-carboxamide
CID 48542178

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid?
The IUPAC name of (2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid (CID 68892622) is (2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid is C[C@H]1CN(Cc2ccc(Br)s2)CCN1C(=O)O.
What is the InChIKey of (2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid?
The InChIKey is NWTGWGRNSPTXED-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c1-8-6-13(4-5-14(8)11(15)16)7-9-2-3-10(12)17-9/h2-3,8H,4-7H2,1H3,(H,15,16)/t8-/m0/s1.
What are the key properties of (2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid?
(2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid has a molecular weight of 319.22 g/mol, XLogP of 2.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 68892622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).