(3S)-1-(5-formylfuran-2-yl)piperidine-3-carboxylic acid

C11H13NO4 — CID 39196870

IUPAC(3S)-1-(5-formylfuran-2-yl)piperidine-3-carboxylic acid
SMILESO=Cc1ccc(N2CCC[C@H](C(=O)O)C2)o1
InChIInChI=1S/C11H13NO4/c13-7-9-3-4-10(16-9)12-5-1-2-8(6-12)11(14)15/h3-4,7-8H,1-2,5-6H2,(H,14,15)/t8-/m0/s1
InChIKeySKBRIWPGEGSGJR-QMMMGPOBSA-N
MW223.23 g/mol
LogP1.39
Rot. Bonds3

About (3S)-1-(5-formylfuran-2-yl)piperidine-3-carboxylic acid

(3S)-1-(5-formylfuran-2-yl)piperidine-3-carboxylic acid (PubChem CID 39196870) has the molecular formula C11H13NO4 and a molecular weight of 223.23 g/mol. Its IUPAC name is (3S)-1-(5-formylfuran-2-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(5-formylfuran-2-yl)piperidine-3-carboxylic acid
PubChem CID39196870
Molecular FormulaC11H13NO4
Molecular Weight223.23 g/mol
Exact Mass223.08
IUPAC Name(3S)-1-(5-formylfuran-2-yl)piperidine-3-carboxylic acid
SMILESO=Cc1ccc(N2CCC[C@H](C(=O)O)C2)o1
InChIInChI=1S/C11H13NO4/c13-7-9-3-4-10(16-9)12-5-1-2-8(6-12)11(14)15/h3-4,7-8H,1-2,5-6H2,(H,14,15)/t8-/m0/s1
InChIKeySKBRIWPGEGSGJR-QMMMGPOBSA-N
XLogP1.39
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.23
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-(4-formylphenyl)piperidine-3-carboxylic acid
CID 83972018
5-(4-acetyl-1,4-diazepan-1-yl)furan-2-carbaldehyde
CID 55040006
5-[3-(methylcarbamoyl)piperidin-1-yl]furan-2-carboxylic acid
CID 103196251
5-(3-methylidenepiperidin-1-yl)furan-2-carbaldehyde
CID 165453191
5-(2,6-dimethylmorpholin-4-yl)furan-2-carbaldehyde
CID 62128251
1-(2-hydroxyphenyl)piperidine-3-carboxylic acid
CID 115032530
5-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)furan-2-carbaldehyde
CID 62121405
1-(5-formylfuran-2-yl)-N-methylpiperidine-2-carboxamide
CID 55039958
1-(2-carboxyphenyl)piperidine-3-carboxylic acid
CID 82537818
(3S)-1-(1,3-benzoxazol-2-yl)piperidine-3-carboxylic acid
CID 51373554
(3R)-1-pyridazin-4-ylpiperidine-3-carboxylic acid
CID 124676115
1-(1,3-benzodioxol-5-yl)piperidine-3-carboxylic acid
CID 82537821

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(5-formylfuran-2-yl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(5-formylfuran-2-yl)piperidine-3-carboxylic acid (CID 39196870) is (3S)-1-(5-formylfuran-2-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(5-formylfuran-2-yl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(5-formylfuran-2-yl)piperidine-3-carboxylic acid is O=Cc1ccc(N2CCC[C@H](C(=O)O)C2)o1.
What is the InChIKey of (3S)-1-(5-formylfuran-2-yl)piperidine-3-carboxylic acid?
The InChIKey is SKBRIWPGEGSGJR-QMMMGPOBSA-N. The full InChI is InChI=1S/C11H13NO4/c13-7-9-3-4-10(16-9)12-5-1-2-8(6-12)11(14)15/h3-4,7-8H,1-2,5-6H2,(H,14,15)/t8-/m0/s1.
What are the key properties of (3S)-1-(5-formylfuran-2-yl)piperidine-3-carboxylic acid?
(3S)-1-(5-formylfuran-2-yl)piperidine-3-carboxylic acid has a molecular weight of 223.23 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(5-formylfuran-2-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 39196870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).