4-[(2S,3R)-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-4-oxoazetidin-1-yl]piperidine-1-carboxylic acid

C23H23FN2O5 — CID 170452588

IUPAC4-[(2S,3R)-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-4-oxoazetidin-1-yl]piperidine-1-carboxylic acid
SMILESCOC(=O)c1ccc([C@@H]2[C@@H](c3ccc(F)cc3)C(=O)N2C2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C23H23FN2O5/c1-31-22(28)16-4-2-15(3-5-16)20-19(14-6-8-17(24)9-7-14)21(27)26(20)18-10-12-25(13-11-18)23(29)30/h2-9,18-20H,10-13H2,1H3,(H,29,30)/t19-,20-/m1/s1
InChIKeyBOVOSXLFTSTNEZ-WOJBJXKFSA-N
MW426.44 g/mol
LogP3.42
Rot. Bonds4

About 4-[(2S,3R)-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-4-oxoazetidin-1-yl]piperidine-1-carboxylic acid

4-[(2S,3R)-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-4-oxoazetidin-1-yl]piperidine-1-carboxylic acid (PubChem CID 170452588) has the molecular formula C23H23FN2O5 and a molecular weight of 426.44 g/mol. Its IUPAC name is 4-[(2S,3R)-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-4-oxoazetidin-1-yl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2S,3R)-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-4-oxoazetidin-1-yl]piperidine-1-carboxylic acid
PubChem CID170452588
Molecular FormulaC23H23FN2O5
Molecular Weight426.44 g/mol
Exact Mass426.16
IUPAC Name4-[(2S,3R)-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-4-oxoazetidin-1-yl]piperidine-1-carboxylic acid
SMILESCOC(=O)c1ccc([C@@H]2[C@@H](c3ccc(F)cc3)C(=O)N2C2CCN(C(=O)O)CC2)cc1
InChIInChI=1S/C23H23FN2O5/c1-31-22(28)16-4-2-15(3-5-16)20-19(14-6-8-17(24)9-7-14)21(27)26(20)18-10-12-25(13-11-18)23(29)30/h2-9,18-20H,10-13H2,1H3,(H,29,30)/t19-,20-/m1/s1
InChIKeyBOVOSXLFTSTNEZ-WOJBJXKFSA-N
XLogP3.42
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[(2S,3R)-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-4-oxoazetidin-1-yl]piperidine-1-carboxylic acid with MolForge

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Related Compounds

4-[4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]piperazine-1-carbonyl]benzoic acid
CID 11854301
N-[1-(3,3-diphenylpropyl)-4-piperidinyl]-N-methyl-4-methoxycarbonylphenylacetamide
CID 44392103
4-(4-{3-[2-(3-Trifluoromethyl-benzoylamino)-acetylamino]-azetidin-1-yl}-cyclohexyl)-benzoic acid methyl ester
CID 49763685
Methyl 4-{[4-(4-fluorobenzyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}benzoate
CID 16187214
methyl 4-[4-[(1R,3aS,4R,7aS)-2-benzyl-4-methyl-3-oxo-3a,4,5,7a-tetrahydro-1H-isoindol-1-yl]-3-fluorophenyl]benzoate
CID 16746371
4-[(4-Allyl-piperazin-1-yl)-phenyl-methyl]-benzoic acid methyl ester
CID 44275566
[4-(Hydroxycarbamoyl)phenyl]methyl 4-(2-oxo-3,3-diphenylazetidin-1-yl)piperidine-1-carboxylate
CID 168274118
Tert-butyl 4-[cyclopropyl-[4-[4-(hydroxymethyl)phenyl]benzoyl]amino]piperidine-1-carboxylate
CID 89995528
US9670142, A69 3-fluoro-4'-[methyl-((1R,3S)-3-propionylamino-cyclopentyl)-carbamoyl]-biphenyl-4-carboxylic acid methyl ester
CID 117763452
US9670142, A97 2-fluoro-4'-[methyl-((1R,3S)-3-propionylamino-cyclopentyl)-carbamoyl]-biphenyl-4-carboxylic acid methyl ester
CID 117763543
(6R)-3-[(1S)-1-[4-(1-ethyl-2-oxo-3-pyridinyl)phenyl]ethyl]-6-(4-fluorophenyl)-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 119057307
Methyl 4-((4-fluoro-4-(((trans-2-phenylcyclo-propyl)amino)methyl)piperidin-1-yl) methyl)benzoate
CID 130453532

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,3R)-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-4-oxoazetidin-1-yl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[(2S,3R)-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-4-oxoazetidin-1-yl]piperidine-1-carboxylic acid (CID 170452588) is 4-[(2S,3R)-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-4-oxoazetidin-1-yl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[(2S,3R)-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-4-oxoazetidin-1-yl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[(2S,3R)-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-4-oxoazetidin-1-yl]piperidine-1-carboxylic acid is COC(=O)c1ccc([C@@H]2[C@@H](c3ccc(F)cc3)C(=O)N2C2CCN(C(=O)O)CC2)cc1.
What is the InChIKey of 4-[(2S,3R)-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-4-oxoazetidin-1-yl]piperidine-1-carboxylic acid?
The InChIKey is BOVOSXLFTSTNEZ-WOJBJXKFSA-N. The full InChI is InChI=1S/C23H23FN2O5/c1-31-22(28)16-4-2-15(3-5-16)20-19(14-6-8-17(24)9-7-14)21(27)26(20)18-10-12-25(13-11-18)23(29)30/h2-9,18-20H,10-13H2,1H3,(H,29,30)/t19-,20-/m1/s1.
What are the key properties of 4-[(2S,3R)-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-4-oxoazetidin-1-yl]piperidine-1-carboxylic acid?
4-[(2S,3R)-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-4-oxoazetidin-1-yl]piperidine-1-carboxylic acid has a molecular weight of 426.44 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,3R)-3-(4-fluorophenyl)-2-(4-methoxycarbonylphenyl)-4-oxoazetidin-1-yl]piperidine-1-carboxylic acid is sourced from PubChem (CID 170452588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).