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

C15H21NO4 — CID 61009564

IUPAC2-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-2-yl]acetic acid
SMILESCc1oc(C)c(C(=O)N2CCCCC2CC(=O)O)c1C
InChIInChI=1S/C15H21NO4/c1-9-10(2)20-11(3)14(9)15(19)16-7-5-4-6-12(16)8-13(17)18/h12H,4-8H2,1-3H3,(H,17,18)
InChIKeyYUALQVFRIGTGHR-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.67
Rot. Bonds3

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

2-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-2-yl]acetic acid (PubChem CID 61009564) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-2-yl]acetic acid
PubChem CID61009564
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name2-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-2-yl]acetic acid
SMILESCc1oc(C)c(C(=O)N2CCCCC2CC(=O)O)c1C
InChIInChI=1S/C15H21NO4/c1-9-10(2)20-11(3)14(9)15(19)16-7-5-4-6-12(16)8-13(17)18/h12H,4-8H2,1-3H3,(H,17,18)
InChIKeyYUALQVFRIGTGHR-UHFFFAOYSA-N
XLogP2.67
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-hydroxypropyl)azepan-1-yl]-(2,4,5-trimethylfuran-3-yl)methanone
CID 79539838
(2R)-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-2-carboxylic acid
CID 79034665
N'-hydroxy-1-(2,4,5-trimethylfuran-3-carbonyl)piperidine-2-carboximidamide
CID 77057582
2-[1-(5-methyl-1,2-oxazole-4-carbonyl)piperidin-2-yl]acetic acid
CID 54899806
2-[1-(3,5-dimethyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]acetic acid
CID 61370491
2-[1-(4,5-dimethylthiophene-2-carbonyl)piperidin-2-yl]acetic acid
CID 54899329
1-(2,4,5-trimethylfuran-3-carbonyl)pyrrolidine-2-carbothioamide
CID 65153528
2-[1-(3-methylthiophene-2-carbonyl)piperidin-2-yl]acetic acid
CID 54899521
2-[1-(3,5-dimethylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61370453
2-[1-(2,6-dimethoxybenzoyl)pyrrolidin-2-yl]acetic acid
CID 61371256
2-[1-(4-ethyl-5-methylthiophene-2-carbonyl)piperidin-2-yl]acetic acid
CID 61009393
2-[1-(2-hydroxy-4-methylbenzoyl)piperidin-2-yl]acetic acid
CID 61011217

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-2-yl]acetic acid?
The IUPAC name of 2-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-2-yl]acetic acid (CID 61009564) is 2-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-2-yl]acetic acid is Cc1oc(C)c(C(=O)N2CCCCC2CC(=O)O)c1C.
What is the InChIKey of 2-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-2-yl]acetic acid?
The InChIKey is YUALQVFRIGTGHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-9-10(2)20-11(3)14(9)15(19)16-7-5-4-6-12(16)8-13(17)18/h12H,4-8H2,1-3H3,(H,17,18).
What are the key properties of 2-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-2-yl]acetic acid?
2-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-2-yl]acetic acid has a molecular weight of 279.34 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,4,5-trimethylfuran-3-carbonyl)piperidin-2-yl]acetic acid is sourced from PubChem (CID 61009564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).