3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid

C27H30N2O4 — CID 167524112

IUPAC3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid
SMILESCC(C)c1ccc([C@](O)(c2cncc(OCc3ccccc3)c2)C2(C)CN(C(=O)O)C2)cc1
InChIInChI=1S/C27H30N2O4/c1-19(2)21-9-11-22(12-10-21)27(32,26(3)17-29(18-26)25(30)31)23-13-24(15-28-14-23)33-16-20-7-5-4-6-8-20/h4-15,19,32H,16-18H2,1-3H3,(H,30,31)/t27-/m0/s1
InChIKeyOHJPMZBUFGLWRE-MHZLTWQESA-N
MW446.55 g/mol
LogP5.02
Rot. Bonds7

About 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid

3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid (PubChem CID 167524112) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid
PubChem CID167524112
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid
SMILESCC(C)c1ccc([C@](O)(c2cncc(OCc3ccccc3)c2)C2(C)CN(C(=O)O)C2)cc1
InChIInChI=1S/C27H30N2O4/c1-19(2)21-9-11-22(12-10-21)27(32,26(3)17-29(18-26)25(30)31)23-13-24(15-28-14-23)33-16-20-7-5-4-6-8-20/h4-15,19,32H,16-18H2,1-3H3,(H,30,31)/t27-/m0/s1
InChIKeyOHJPMZBUFGLWRE-MHZLTWQESA-N
XLogP5.02
TPSA82.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylate
CID 157026489
3-[(R)-[5-(3-ethoxy-2,2-difluoro-3-oxopropyl)-3-pyridinyl]-hydroxy-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid
CID 167524172
(R)-(1,3-dimethylazetidin-3-yl)-[5-(2-phenylmethoxyethyl)-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
CID 157026534
benzyl 4-[3-[(S)-hydroxy-[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]-(4-propan-2-ylphenyl)methyl]phenyl]piperazine-1-carboxylate
CID 175874312
5-[(R)-hydroxy-(3-methylazetidin-3-yl)-(4-propan-2-ylphenyl)methyl]pyridine-3-carboxylic acid
CID 157026170
(R)-(1,3-dimethylazetidin-3-yl)-(5-ethynyl-3-pyridinyl)-(4-propan-2-ylphenyl)methanol
CID 157026271
(R)-(1,3-dimethylazetidin-3-yl)-[5-[1-(2-methoxypropan-2-yl)imidazol-4-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
CID 175389210
(R)-(1,3-dimethylazetidin-3-yl)-[5-[3-[(2-methylpropan-2-yl)oxymethyl]-1,2,4-oxadiazol-5-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
CID 157026196
(R)-(1,3-dimethylazetidin-3-yl)-[5-[5-(hydroxymethyl)-1H-pyrazol-3-yl]-3-pyridinyl]-(4-propan-2-ylphenyl)methanol
CID 166525523
(3aS,6aS)-2-tert-butyl-1-(5-phenylmethoxy-3-pyridinyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carboxylic acid
CID 66757416
3-pentan-2-yl-5-phenylmethoxypyridine
CID 166644961
1-[4-[3-[5-[(R)-(1,3-dimethylazetidin-3-yl)-hydroxy-(4-propan-2-ylphenyl)methyl]-3-pyridinyl]-1H-pyrazol-5-yl]-4-methoxypiperidin-1-yl]ethanone
CID 166525580

Frequently Asked Questions

What is the IUPAC name of 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid?
The IUPAC name of 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid (CID 167524112) is 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid.
What is the SMILES notation for 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid?
The canonical SMILES for 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid is CC(C)c1ccc([C@](O)(c2cncc(OCc3ccccc3)c2)C2(C)CN(C(=O)O)C2)cc1.
What is the InChIKey of 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid?
The InChIKey is OHJPMZBUFGLWRE-MHZLTWQESA-N. The full InChI is InChI=1S/C27H30N2O4/c1-19(2)21-9-11-22(12-10-21)27(32,26(3)17-29(18-26)25(30)31)23-13-24(15-28-14-23)33-16-20-7-5-4-6-8-20/h4-15,19,32H,16-18H2,1-3H3,(H,30,31)/t27-/m0/s1.
What are the key properties of 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid?
3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid has a molecular weight of 446.55 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(R)-hydroxy-(5-phenylmethoxy-3-pyridinyl)-(4-propan-2-ylphenyl)methyl]-3-methylazetidine-1-carboxylic acid is sourced from PubChem (CID 167524112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).