(3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid

C17H16N2O4 — CID 145063661

IUPAC(3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid
SMILESO=Cc1cccc(-c2cccc(O[C@H]3CCN(C(=O)O)C3)n2)c1
InChIInChI=1S/C17H16N2O4/c20-11-12-3-1-4-13(9-12)15-5-2-6-16(18-15)23-14-7-8-19(10-14)17(21)22/h1-6,9,11,14H,7-8,10H2,(H,21,22)/t14-/m0/s1
InChIKeyJFXLMOSBGBWDLG-AWEZNQCLSA-N
MW312.33 g/mol
LogP2.69
Rot. Bonds4

About (3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid

(3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid (PubChem CID 145063661) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is (3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid
PubChem CID145063661
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Name(3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid
SMILESO=Cc1cccc(-c2cccc(O[C@H]3CCN(C(=O)O)C3)n2)c1
InChIInChI=1S/C17H16N2O4/c20-11-12-3-1-4-13(9-12)15-5-2-6-16(18-15)23-14-7-8-19(10-14)17(21)22/h1-6,9,11,14H,7-8,10H2,(H,21,22)/t14-/m0/s1
InChIKeyJFXLMOSBGBWDLG-AWEZNQCLSA-N
XLogP2.69
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.69
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

3-[6-(1-methylpiperidin-3-yl)oxy-2-pyridinyl]benzaldehyde
CID 121283967
3-[6-(1-methylazetidin-3-yl)oxy-2-pyridinyl]benzaldehyde
CID 121283989
3-[4-methoxy-6-[(3S)-1-methylpyrrolidin-3-yl]oxy-2-pyridinyl]benzaldehyde
CID 121284057
4-[(6-chloro-2-pyridinyl)oxy]piperidine-1-carboxylic acid
CID 87802411
3-[6-(1-prop-2-enoylpyrrolidin-3-yl)oxy-2-pyridinyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136596996
3-[6-[[(2R)-1-methylpyrrolidin-2-yl]methoxy]-2-pyridinyl]benzaldehyde
CID 121284214
4-[(6-phenylmethoxy-2-pyridinyl)oxy]piperidine-1-carboxylic acid
CID 68924039
2-[1-[4-(6-cyclobutyloxy-2-pyridinyl)-2,6-difluorophenyl]azetidin-3-yl]acetic acid
CID 121447394
3-[(5-fluoro-6-methoxy-2-pyridinyl)oxy]pyrrolidine-1-carboxylic acid
CID 134496870
2-ethoxy-1-[3-[(6-fluoro-2-pyridinyl)oxy]pyrrolidin-1-yl]ethanone
CID 172882241
2,2-dimethyl-1-[(3R)-3-[(6-methyl-2-pyridinyl)oxy]pyrrolidin-1-yl]propan-1-one
CID 129418309
3-[3-(3-cyanophenyl)phenoxy]pyrrolidine-1-carboxylic acid
CID 89480712

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid (CID 145063661) is (3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid is O=Cc1cccc(-c2cccc(O[C@H]3CCN(C(=O)O)C3)n2)c1.
What is the InChIKey of (3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid?
The InChIKey is JFXLMOSBGBWDLG-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H16N2O4/c20-11-12-3-1-4-13(9-12)15-5-2-6-16(18-15)23-14-7-8-19(10-14)17(21)22/h1-6,9,11,14H,7-8,10H2,(H,21,22)/t14-/m0/s1.
What are the key properties of (3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid?
(3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid has a molecular weight of 312.33 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[6-(3-formylphenyl)-2-pyridinyl]oxy]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 145063661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).