1-[[4-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid

C19H19N3O3 — CID 176929892

IUPAC1-[[4-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc(OCc2cncc(C#N)c2)ccc1CN1CC(C(=O)O)C1
InChIInChI=1S/C19H19N3O3/c1-13-4-18(25-12-15-5-14(6-20)7-21-8-15)3-2-16(13)9-22-10-17(11-22)19(23)24/h2-5,7-8,17H,9-12H2,1H3,(H,23,24)
InChIKeyRQRLGVGNLULEOC-UHFFFAOYSA-N
MW337.38 g/mol
LogP2.36
Rot. Bonds6

About 1-[[4-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid

1-[[4-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid (PubChem CID 176929892) has the molecular formula C19H19N3O3 and a molecular weight of 337.38 g/mol. Its IUPAC name is 1-[[4-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[4-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
PubChem CID176929892
Molecular FormulaC19H19N3O3
Molecular Weight337.38 g/mol
Exact Mass337.14
IUPAC Name1-[[4-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
SMILESCc1cc(OCc2cncc(C#N)c2)ccc1CN1CC(C(=O)O)C1
InChIInChI=1S/C19H19N3O3/c1-13-4-18(25-12-15-5-14(6-20)7-21-8-15)3-2-16(13)9-22-10-17(11-22)19(23)24/h2-5,7-8,17H,9-12H2,1H3,(H,23,24)
InChIKeyRQRLGVGNLULEOC-UHFFFAOYSA-N
XLogP2.36
TPSA86.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.38
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[[4-[(3,5-dichlorophenyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid
CID 176930198
1-[[5-chloro-4-[[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-[[3-(1-hydroxyethenyl)piperidin-1-yl]methyl]phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid
CID 134295026
1-[[4-[(3,4-dichlorophenyl)methoxy]-2,5-dimethylphenyl]methyl]azetidine-3-carboxylic acid
CID 176930599
1-[(3-methyl-4-pyridinyl)methyl]azetidine-3-carboxylic acid
CID 130877844
1-[[2,6-dimethyl-4-[(4-propan-2-yloxyphenyl)methoxy]phenyl]methyl]azetidine-3-carboxylic acid
CID 176930531
1-[3-[3-[3-[[2-chloro-5-[(5-cyano-3-pyridinyl)methoxy]-4-(piperidin-1-ylmethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenoxy]propyl]piperidine-3-carboxylic acid
CID 145296483
1-[(4-carbamoyl-2-methylphenyl)methyl]azetidine-3-carboxylic acid
CID 114484630
5-[[4-[(3-formylazetidin-1-yl)methyl]-3-methylphenoxy]methyl]-2-propan-2-yloxybenzonitrile;methanol
CID 176929899
1-[[5-chloro-4-[[3-[3-[[2-chloro-4-(hydroxymethyl)phenoxy]methyl]-2-methylphenyl]-2-methylphenyl]methoxy]-2-[(5-cyano-3-pyridinyl)methoxy]phenyl]methyl]piperidine-3-carboxylic acid;ethane;5-(methoxymethyl)pyridine-3-carbonitrile
CID 142298751
(3S)-2-[(5-cyano-3-pyridinyl)methyl]-7-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 164575778
1-[[6-[(4-chloro-3-cyanophenyl)methoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 176999684
4-[(3-hydroxyazetidin-1-yl)methyl]-3-methylbenzonitrile
CID 114485271

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[4-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid (CID 176929892) is 1-[[4-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[4-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[4-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid is Cc1cc(OCc2cncc(C#N)c2)ccc1CN1CC(C(=O)O)C1.
What is the InChIKey of 1-[[4-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid?
The InChIKey is RQRLGVGNLULEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3/c1-13-4-18(25-12-15-5-14(6-20)7-21-8-15)3-2-16(13)9-22-10-17(11-22)19(23)24/h2-5,7-8,17H,9-12H2,1H3,(H,23,24).
What are the key properties of 1-[[4-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid?
1-[[4-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid has a molecular weight of 337.38 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(5-cyano-3-pyridinyl)methoxy]-2-methylphenyl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 176929892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).