(2S)-4-[(5-bromothiophen-2-yl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylic acid

C15H24BrN2O2S+ — CID 69261350

IUPAC(2S)-4-[(5-bromothiophen-2-yl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylic acid
SMILESC[C@H]1CN(Cc2ccc(Br)s2)CC[N+]1(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H23BrN2O2S/c1-11-9-17(10-12-5-6-13(16)21-12)7-8-18(11,14(19)20)15(2,3)4/h5-6,11H,7-10H2,1-4H3/p+1/t11-,18?/m0/s1
InChIKeyCRKNNDXMPIOFJD-FAQQKDIKSA-O
MW376.34 g/mol
LogP4.01
Rot. Bonds2

About (2S)-4-[(5-bromothiophen-2-yl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylic acid

(2S)-4-[(5-bromothiophen-2-yl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylic acid (PubChem CID 69261350) has the molecular formula C15H24BrN2O2S+ and a molecular weight of 376.34 g/mol. Its IUPAC name is (2S)-4-[(5-bromothiophen-2-yl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[(5-bromothiophen-2-yl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylic acid
PubChem CID69261350
Molecular FormulaC15H24BrN2O2S+
Molecular Weight376.34 g/mol
Exact Mass375.07
IUPAC Name(2S)-4-[(5-bromothiophen-2-yl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylic acid
SMILESC[C@H]1CN(Cc2ccc(Br)s2)CC[N+]1(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H23BrN2O2S/c1-11-9-17(10-12-5-6-13(16)21-12)7-8-18(11,14(19)20)15(2,3)4/h5-6,11H,7-10H2,1-4H3/p+1/t11-,18?/m0/s1
InChIKeyCRKNNDXMPIOFJD-FAQQKDIKSA-O
XLogP4.01
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.34
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid
CID 68892622
1-[(5-bromothiophen-2-yl)methyl]piperidine-3,4-dicarboxylic acid
CID 112568140
(2S)-4-[(5-bromothiophen-2-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 86634994
1-[(5-bromothiophen-2-yl)methyl]pyrrolidine-3,4-diol
CID 106672227
ethyl 1-[(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylate
CID 2838657
2-[1-[(5-bromothiophen-2-yl)methyl]piperidin-4-yl]acetic acid
CID 79608935
4-[(5-bromothiophen-2-yl)methyl]-6-methyl-1,4-thiazepane
CID 130820270
4-[(5-bromothiophen-2-yl)methyl]-1-ethyl-2-methylpiperazine
CID 63635018
2-[1-[(5-bromothiophen-2-yl)methyl]pyrrolidin-3-yl]ethanol
CID 115648359
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]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylic acid?
The IUPAC name of (2S)-4-[(5-bromothiophen-2-yl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylic acid (CID 69261350) is (2S)-4-[(5-bromothiophen-2-yl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylic acid.
What is the SMILES notation for (2S)-4-[(5-bromothiophen-2-yl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylic acid?
The canonical SMILES for (2S)-4-[(5-bromothiophen-2-yl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylic acid is C[C@H]1CN(Cc2ccc(Br)s2)CC[N+]1(C(=O)O)C(C)(C)C.
What is the InChIKey of (2S)-4-[(5-bromothiophen-2-yl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylic acid?
The InChIKey is CRKNNDXMPIOFJD-FAQQKDIKSA-O. The full InChI is InChI=1S/C15H23BrN2O2S/c1-11-9-17(10-12-5-6-13(16)21-12)7-8-18(11,14(19)20)15(2,3)4/h5-6,11H,7-10H2,1-4H3/p+1/t11-,18?/m0/s1.
What are the key properties of (2S)-4-[(5-bromothiophen-2-yl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylic acid?
(2S)-4-[(5-bromothiophen-2-yl)methyl]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylic acid has a molecular weight of 376.34 g/mol, XLogP of 4.01, 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]-1-tert-butyl-2-methylpiperazin-1-ium-1-carboxylic acid is sourced from PubChem (CID 69261350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).