2-[[1-(4,5-dibromothiophene-2-carbonyl)piperidin-3-yl]methylamino]acetic acid

C13H16Br2N2O3S — CID 106813685

IUPAC2-[[1-(4,5-dibromothiophene-2-carbonyl)piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(C(=O)c2cc(Br)c(Br)s2)C1
InChIInChI=1S/C13H16Br2N2O3S/c14-9-4-10(21-12(9)15)13(20)17-3-1-2-8(7-17)5-16-6-11(18)19/h4,8,16H,1-3,5-7H2,(H,18,19)
InChIKeyOLGVTMRXLFOSST-UHFFFAOYSA-N
MW440.16 g/mol
LogP2.80
Rot. Bonds5

About 2-[[1-(4,5-dibromothiophene-2-carbonyl)piperidin-3-yl]methylamino]acetic acid

2-[[1-(4,5-dibromothiophene-2-carbonyl)piperidin-3-yl]methylamino]acetic acid (PubChem CID 106813685) has the molecular formula C13H16Br2N2O3S and a molecular weight of 440.16 g/mol. Its IUPAC name is 2-[[1-(4,5-dibromothiophene-2-carbonyl)piperidin-3-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(4,5-dibromothiophene-2-carbonyl)piperidin-3-yl]methylamino]acetic acid
PubChem CID106813685
Molecular FormulaC13H16Br2N2O3S
Molecular Weight440.16 g/mol
Exact Mass437.92
IUPAC Name2-[[1-(4,5-dibromothiophene-2-carbonyl)piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(C(=O)c2cc(Br)c(Br)s2)C1
InChIInChI=1S/C13H16Br2N2O3S/c14-9-4-10(21-12(9)15)13(20)17-3-1-2-8(7-17)5-16-6-11(18)19/h4,8,16H,1-3,5-7H2,(H,18,19)
InChIKeyOLGVTMRXLFOSST-UHFFFAOYSA-N
XLogP2.80
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.16
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4,5-dibromothiophene-2-carbonyl)-3-[(sulfamoylamino)methyl]piperidine
CID 80534447
2-[[1-(1,5-dimethylpyrrole-2-carbonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813559
1-(4,5-dibromothiophene-2-carbonyl)-N'-hydroxypiperidine-3-carboximidamide
CID 80538896
2-[[1-(4-methylthiophene-3-carbonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813539
2-[[1-(1-methylpyrrole-2-carbonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813515
(4,5-dibromothiophen-2-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79030031
(5-bromo-4-methylthiophen-2-yl)-[3-(chloromethyl)piperidin-1-yl]methanone
CID 79996780
[3-(1-aminoethyl)piperidin-1-yl]-(4,5-dibromothiophen-2-yl)methanone
CID 80537476
(4,5-dibromothiophen-2-yl)-(3-phenylpyrrolidin-1-yl)methanone
CID 78986133
2-[[1-(1,2-oxazole-3-carbonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813533
(5-bromothiophen-2-yl)-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 61206369
2-[[1-(4-methylthiadiazole-5-carbonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813618

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4,5-dibromothiophene-2-carbonyl)piperidin-3-yl]methylamino]acetic acid?
The IUPAC name of 2-[[1-(4,5-dibromothiophene-2-carbonyl)piperidin-3-yl]methylamino]acetic acid (CID 106813685) is 2-[[1-(4,5-dibromothiophene-2-carbonyl)piperidin-3-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(4,5-dibromothiophene-2-carbonyl)piperidin-3-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-(4,5-dibromothiophene-2-carbonyl)piperidin-3-yl]methylamino]acetic acid is O=C(O)CNCC1CCCN(C(=O)c2cc(Br)c(Br)s2)C1.
What is the InChIKey of 2-[[1-(4,5-dibromothiophene-2-carbonyl)piperidin-3-yl]methylamino]acetic acid?
The InChIKey is OLGVTMRXLFOSST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2N2O3S/c14-9-4-10(21-12(9)15)13(20)17-3-1-2-8(7-17)5-16-6-11(18)19/h4,8,16H,1-3,5-7H2,(H,18,19).
What are the key properties of 2-[[1-(4,5-dibromothiophene-2-carbonyl)piperidin-3-yl]methylamino]acetic acid?
2-[[1-(4,5-dibromothiophene-2-carbonyl)piperidin-3-yl]methylamino]acetic acid has a molecular weight of 440.16 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4,5-dibromothiophene-2-carbonyl)piperidin-3-yl]methylamino]acetic acid is sourced from PubChem (CID 106813685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).