5-(1-benzhydrylazetidin-3-yl)oxycarbonylpyridine-3-carboxylic acid

C23H20N2O4 — CID 141173413

IUPAC5-(1-benzhydrylazetidin-3-yl)oxycarbonylpyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)c1
InChIInChI=1S/C23H20N2O4/c26-22(27)18-11-19(13-24-12-18)23(28)29-20-14-25(15-20)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,20-21H,14-15H2,(H,26,27)
InChIKeyCOYJPSXPMLHHPR-UHFFFAOYSA-N
MW388.42 g/mol
LogP3.41
Rot. Bonds6

About 5-(1-benzhydrylazetidin-3-yl)oxycarbonylpyridine-3-carboxylic acid

5-(1-benzhydrylazetidin-3-yl)oxycarbonylpyridine-3-carboxylic acid (PubChem CID 141173413) has the molecular formula C23H20N2O4 and a molecular weight of 388.42 g/mol. Its IUPAC name is 5-(1-benzhydrylazetidin-3-yl)oxycarbonylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-(1-benzhydrylazetidin-3-yl)oxycarbonylpyridine-3-carboxylic acid
PubChem CID141173413
Molecular FormulaC23H20N2O4
Molecular Weight388.42 g/mol
Exact Mass388.14
IUPAC Name5-(1-benzhydrylazetidin-3-yl)oxycarbonylpyridine-3-carboxylic acid
SMILESO=C(O)c1cncc(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)c1
InChIInChI=1S/C23H20N2O4/c26-22(27)18-11-19(13-24-12-18)23(28)29-20-14-25(15-20)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,20-21H,14-15H2,(H,26,27)
InChIKeyCOYJPSXPMLHHPR-UHFFFAOYSA-N
XLogP3.41
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1-benzhydrylazetidin-3-yl)pyrazole-4-carboxylic acid
CID 129052797
(1-benzhydrylazetidin-3-yl) N-(2-methylpropyl)carbamate
CID 90844894
(1-benzhydrylazetidin-3-yl) 2-[4-(trifluoromethoxy)phenyl]acetate
CID 160942507
methyl 4-(1-benzhydrylazetidin-3-yl)oxy-3,5-difluorobenzoate
CID 118685912
(3S,4S,5S,6S)-1-benzhydrylazepane-3,4,5,6-tetrol
CID 10568359
(1-benzhydrylazetidin-3-yl)-piperidin-1-ylmethanone
CID 131875139
[1-amino-3-(1-benzhydrylazetidin-3-yl)oxy-3-oxopropylidene]-methylazanium
CID 163486748
(5-amino-3-pyridinyl)-(4-benzhydrylpiperazin-1-yl)methanone;methanol
CID 171797770
pyridine-3,5-dicarboxylic acid;hydrochloride
CID 66910809
pyridine-3,5-dicarboxylic acid;dihydrobromide
CID 139466512
[4-[phenyl(pyridin-3-yl)methyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 166114858
N-[2-[[2-(1-benzhydrylazetidin-3-yl)oxy-4-pyridinyl]methylamino]-4-tert-butylphenyl]pyridine-3-carboxamide
CID 142774506

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzhydrylazetidin-3-yl)oxycarbonylpyridine-3-carboxylic acid?
The IUPAC name of 5-(1-benzhydrylazetidin-3-yl)oxycarbonylpyridine-3-carboxylic acid (CID 141173413) is 5-(1-benzhydrylazetidin-3-yl)oxycarbonylpyridine-3-carboxylic acid.
What is the SMILES notation for 5-(1-benzhydrylazetidin-3-yl)oxycarbonylpyridine-3-carboxylic acid?
The canonical SMILES for 5-(1-benzhydrylazetidin-3-yl)oxycarbonylpyridine-3-carboxylic acid is O=C(O)c1cncc(C(=O)OC2CN(C(c3ccccc3)c3ccccc3)C2)c1.
What is the InChIKey of 5-(1-benzhydrylazetidin-3-yl)oxycarbonylpyridine-3-carboxylic acid?
The InChIKey is COYJPSXPMLHHPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O4/c26-22(27)18-11-19(13-24-12-18)23(28)29-20-14-25(15-20)21(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-13,20-21H,14-15H2,(H,26,27).
What are the key properties of 5-(1-benzhydrylazetidin-3-yl)oxycarbonylpyridine-3-carboxylic acid?
5-(1-benzhydrylazetidin-3-yl)oxycarbonylpyridine-3-carboxylic acid has a molecular weight of 388.42 g/mol, XLogP of 3.41, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-benzhydrylazetidin-3-yl)oxycarbonylpyridine-3-carboxylic acid is sourced from PubChem (CID 141173413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).