2-[[1-[(3-bromothiophen-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid

C13H19BrN2O2S — CID 106813867

IUPAC2-[[1-[(3-bromothiophen-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(Cc2sccc2Br)C1
InChIInChI=1S/C13H19BrN2O2S/c14-11-3-5-19-12(11)9-16-4-1-2-10(8-16)6-15-7-13(17)18/h3,5,10,15H,1-2,4,6-9H2,(H,17,18)
InChIKeyKLWZYOWFLZVBLR-UHFFFAOYSA-N
MW347.28 g/mol
LogP2.40
Rot. Bonds6

About 2-[[1-[(3-bromothiophen-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid

2-[[1-[(3-bromothiophen-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid (PubChem CID 106813867) has the molecular formula C13H19BrN2O2S and a molecular weight of 347.28 g/mol. Its IUPAC name is 2-[[1-[(3-bromothiophen-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-[(3-bromothiophen-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid
PubChem CID106813867
Molecular FormulaC13H19BrN2O2S
Molecular Weight347.28 g/mol
Exact Mass346.04
IUPAC Name2-[[1-[(3-bromothiophen-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid
SMILESO=C(O)CNCC1CCCN(Cc2sccc2Br)C1
InChIInChI=1S/C13H19BrN2O2S/c14-11-3-5-19-12(11)9-16-4-1-2-10(8-16)6-15-7-13(17)18/h3,5,10,15H,1-2,4,6-9H2,(H,17,18)
InChIKeyKLWZYOWFLZVBLR-UHFFFAOYSA-N
XLogP2.40
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.28
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(3-bromothiophen-2-yl)methyl]azetidin-3-yl]acetic acid
CID 64617095
(3R)-1-[(3-bromothiophen-2-yl)methyl]piperidin-3-amine
CID 102977246
1-[(3-bromothiophen-2-yl)methyl]-N-methylpiperidin-3-amine
CID 62546532
1-[(3-bromothiophen-2-yl)methyl]-N-methylpiperidin-3-amine;hydrochloride
CID 119918697
2-[[1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidin-3-yl]methylamino]acetic acid
CID 106814013
2-[4-[(3-bromothiophen-2-yl)methyl]morpholin-2-yl]acetic acid
CID 66435818
2-[[1-[(5-hydroxy-4-oxopyran-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid
CID 106813854
2-[[1-[(2-chloro-5-fluorophenyl)methyl]piperidin-3-yl]methylamino]acetic acid
CID 106813889
2-[[1-[(2-chloro-3-fluorophenyl)methyl]piperidin-3-yl]methylamino]acetic acid
CID 106813917
3-[1-[(3-bromothiophen-2-yl)methyl]piperidin-2-yl]propanoic acid
CID 62215996
2-[[1-[(1-cyclopropyltetrazol-5-yl)methyl]piperidin-3-yl]methylamino]acetic acid
CID 106813786
2-[[1-(4,5-dibromothiophene-2-carbonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813685

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(3-bromothiophen-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid?
The IUPAC name of 2-[[1-[(3-bromothiophen-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid (CID 106813867) is 2-[[1-[(3-bromothiophen-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid.
What is the SMILES notation for 2-[[1-[(3-bromothiophen-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid?
The canonical SMILES for 2-[[1-[(3-bromothiophen-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid is O=C(O)CNCC1CCCN(Cc2sccc2Br)C1.
What is the InChIKey of 2-[[1-[(3-bromothiophen-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid?
The InChIKey is KLWZYOWFLZVBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2S/c14-11-3-5-19-12(11)9-16-4-1-2-10(8-16)6-15-7-13(17)18/h3,5,10,15H,1-2,4,6-9H2,(H,17,18).
What are the key properties of 2-[[1-[(3-bromothiophen-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid?
2-[[1-[(3-bromothiophen-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid has a molecular weight of 347.28 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(3-bromothiophen-2-yl)methyl]piperidin-3-yl]methylamino]acetic acid is sourced from PubChem (CID 106813867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).