1-[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid

C20H23NO5 — CID 91644849

IUPAC1-[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid
SMILESCc1ccc(OCc2ccc(C(=O)N3CCCCC3C(=O)O)o2)c(C)c1
InChIInChI=1S/C20H23NO5/c1-13-6-8-17(14(2)11-13)25-12-15-7-9-18(26-15)19(22)21-10-4-3-5-16(21)20(23)24/h6-9,11,16H,3-5,10,12H2,1-2H3,(H,23,24)
InChIKeyKHUKIYPHUPMQSR-UHFFFAOYSA-N
MW357.41 g/mol
LogP3.55
Rot. Bonds5

About 1-[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid

1-[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid (PubChem CID 91644849) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid
PubChem CID91644849
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name1-[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid
SMILESCc1ccc(OCc2ccc(C(=O)N3CCCCC3C(=O)O)o2)c(C)c1
InChIInChI=1S/C20H23NO5/c1-13-6-8-17(14(2)11-13)25-12-15-7-9-18(26-15)19(22)21-10-4-3-5-16(21)20(23)24/h6-9,11,16H,3-5,10,12H2,1-2H3,(H,23,24)
InChIKeyKHUKIYPHUPMQSR-UHFFFAOYSA-N
XLogP3.55
TPSA79.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-[(2,4-dimethylphenoxy)methyl]furan-2-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119651643
(3R)-1-[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]pyrrolidine-3-carboxylic acid
CID 129415278
1-[5-(methoxymethyl)furan-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355659
[5-[(2,4-dimethylphenoxy)methyl]furan-2-yl]-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119492924
4-[[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119230206
(2S)-1-[5-(methylsulfanylmethyl)furan-2-carbonyl]piperidine-2-carboxylic acid
CID 66264410
1-[5-[(4-bromophenoxy)methyl]furan-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 119356795
N-cyclopropyl-1-[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]piperidine-3-carboxamide
CID 49351081
azepan-1-yl-[5-[(2,5-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 35524316
1-[3-(2,4-dimethylphenoxy)propyl]piperidine-2-carboxylic acid
CID 82224100
4-[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]-3,3-dimethylpiperazin-2-one
CID 126809780
2,3-dihydro-1,4-benzoxazin-4-yl-[5-[(2,4-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 60567622

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid (CID 91644849) is 1-[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid is Cc1ccc(OCc2ccc(C(=O)N3CCCCC3C(=O)O)o2)c(C)c1.
What is the InChIKey of 1-[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid?
The InChIKey is KHUKIYPHUPMQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-13-6-8-17(14(2)11-13)25-12-15-7-9-18(26-15)19(22)21-10-4-3-5-16(21)20(23)24/h6-9,11,16H,3-5,10,12H2,1-2H3,(H,23,24).
What are the key properties of 1-[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid?
1-[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(2,4-dimethylphenoxy)methyl]furan-2-carbonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 91644849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).