2-[1-[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]piperidin-4-yl]acetic acid

C15H19BrN2O5 — CID 119178133

IUPAC2-[1-[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]piperidin-4-yl]acetic acid
SMILESCN(CC(=O)N1CCC(CC(=O)O)CC1)C(=O)c1ccc(Br)o1
InChIInChI=1S/C15H19BrN2O5/c1-17(15(22)11-2-3-12(16)23-11)9-13(19)18-6-4-10(5-7-18)8-14(20)21/h2-3,10H,4-9H2,1H3,(H,20,21)
InChIKeyHYWUZFHGXPEJJX-UHFFFAOYSA-N
MW387.23 g/mol
LogP1.83
Rot. Bonds5

About 2-[1-[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]piperidin-4-yl]acetic acid

2-[1-[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]piperidin-4-yl]acetic acid (PubChem CID 119178133) has the molecular formula C15H19BrN2O5 and a molecular weight of 387.23 g/mol. Its IUPAC name is 2-[1-[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]piperidin-4-yl]acetic acid
PubChem CID119178133
Molecular FormulaC15H19BrN2O5
Molecular Weight387.23 g/mol
Exact Mass386.05
IUPAC Name2-[1-[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]piperidin-4-yl]acetic acid
SMILESCN(CC(=O)N1CCC(CC(=O)O)CC1)C(=O)c1ccc(Br)o1
InChIInChI=1S/C15H19BrN2O5/c1-17(15(22)11-2-3-12(16)23-11)9-13(19)18-6-4-10(5-7-18)8-14(20)21/h2-3,10H,4-9H2,1H3,(H,20,21)
InChIKeyHYWUZFHGXPEJJX-UHFFFAOYSA-N
XLogP1.83
TPSA91.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.23
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-bromo-N-[2-[4-(ethylaminomethyl)piperidin-1-yl]-2-oxoethyl]-N-methylfuran-2-carboxamide;hydrochloride
CID 119644278
5-bromo-N-[2-[4-(dimethylamino)piperidin-1-yl]-2-oxoethyl]-N-methylfuran-2-carboxamide
CID 86823045
N-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromo-N-methylfuran-2-carboxamide;hydrochloride
CID 119483359
N-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-5-bromo-N-methylfuran-2-carboxamide;hydrochloride
CID 119409324
N-[2-(3-aminopiperidin-1-yl)-2-oxoethyl]-5-bromo-N-methylfuran-2-carboxamide
CID 119377242
5-bromo-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]furan-2-carboxamide
CID 55172976
N-[2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-oxoethyl]-5-bromo-N-methylfuran-2-carboxamide;hydrochloride
CID 120810050
2-[1-[2-[furan-2-carbonyl(methyl)amino]acetyl]azetidin-3-yl]acetic acid
CID 64603352
3-[(5-bromofuran-2-carbonyl)-methylamino]propanoic acid
CID 60989511
2-[1-[3-(5-bromofuran-2-yl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 78980943
1-[2-[furan-2-carbonyl(methyl)amino]acetyl]piperidine-4-carboxylic acid
CID 43354178
(5-bromofuran-2-yl)-[4-(bromomethyl)piperidin-1-yl]methanone
CID 80678565

Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]piperidin-4-yl]acetic acid (CID 119178133) is 2-[1-[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]piperidin-4-yl]acetic acid is CN(CC(=O)N1CCC(CC(=O)O)CC1)C(=O)c1ccc(Br)o1.
What is the InChIKey of 2-[1-[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]piperidin-4-yl]acetic acid?
The InChIKey is HYWUZFHGXPEJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O5/c1-17(15(22)11-2-3-12(16)23-11)9-13(19)18-6-4-10(5-7-18)8-14(20)21/h2-3,10H,4-9H2,1H3,(H,20,21).
What are the key properties of 2-[1-[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]piperidin-4-yl]acetic acid?
2-[1-[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]piperidin-4-yl]acetic acid has a molecular weight of 387.23 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-[(5-bromofuran-2-carbonyl)-methylamino]acetyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 119178133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).