4-[(4-cyano-3-methoxyphenyl)methyl]morpholine-3-carboxylic acid

C14H16N2O4 — CID 106792559

IUPAC4-[(4-cyano-3-methoxyphenyl)methyl]morpholine-3-carboxylic acid
SMILESCOc1cc(CN2CCOCC2C(=O)O)ccc1C#N
InChIInChI=1S/C14H16N2O4/c1-19-13-6-10(2-3-11(13)7-15)8-16-4-5-20-9-12(16)14(17)18/h2-3,6,12H,4-5,8-9H2,1H3,(H,17,18)
InChIKeyCCZNDDGEZLRNLD-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.85
Rot. Bonds4

About 4-[(4-cyano-3-methoxyphenyl)methyl]morpholine-3-carboxylic acid

4-[(4-cyano-3-methoxyphenyl)methyl]morpholine-3-carboxylic acid (PubChem CID 106792559) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 4-[(4-cyano-3-methoxyphenyl)methyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(4-cyano-3-methoxyphenyl)methyl]morpholine-3-carboxylic acid
PubChem CID106792559
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name4-[(4-cyano-3-methoxyphenyl)methyl]morpholine-3-carboxylic acid
SMILESCOc1cc(CN2CCOCC2C(=O)O)ccc1C#N
InChIInChI=1S/C14H16N2O4/c1-19-13-6-10(2-3-11(13)7-15)8-16-4-5-20-9-12(16)14(17)18/h2-3,6,12H,4-5,8-9H2,1H3,(H,17,18)
InChIKeyCCZNDDGEZLRNLD-UHFFFAOYSA-N
XLogP0.85
TPSA82.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 106792477
5-[(3-ethylmorpholin-4-yl)methyl]-2-methoxybenzonitrile
CID 65344113
2-methoxy-4-[[2-(2-oxopropyl)pyrrolidin-1-yl]methyl]benzonitrile
CID 106789234
4-[(3-ethylmorpholin-4-yl)methyl]-2-methoxybenzoic acid
CID 106793496
5-[(2-acetylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65340072
4-[(3-amino-4-methoxyphenyl)methyl]-N-ethylmorpholine-3-carboxamide
CID 83097776
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-2-carboxylic acid
CID 106792206
4-[[3-(trifluoromethoxy)phenyl]methyl]morpholine-3-carboxylic acid
CID 107105272
1-[(4-cyano-3-methoxyphenyl)methyl]-6-oxopyridine-3-carboxylic acid
CID 106792177
5-bromo-1-[(4-cyano-3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 106792207
ethyl 1-[(3-cyano-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 65344470
4-[(4-chloro-2-methylphenyl)methyl]morpholine-3-carboxylic acid
CID 114076020

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyano-3-methoxyphenyl)methyl]morpholine-3-carboxylic acid?
The IUPAC name of 4-[(4-cyano-3-methoxyphenyl)methyl]morpholine-3-carboxylic acid (CID 106792559) is 4-[(4-cyano-3-methoxyphenyl)methyl]morpholine-3-carboxylic acid.
What is the SMILES notation for 4-[(4-cyano-3-methoxyphenyl)methyl]morpholine-3-carboxylic acid?
The canonical SMILES for 4-[(4-cyano-3-methoxyphenyl)methyl]morpholine-3-carboxylic acid is COc1cc(CN2CCOCC2C(=O)O)ccc1C#N.
What is the InChIKey of 4-[(4-cyano-3-methoxyphenyl)methyl]morpholine-3-carboxylic acid?
The InChIKey is CCZNDDGEZLRNLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-19-13-6-10(2-3-11(13)7-15)8-16-4-5-20-9-12(16)14(17)18/h2-3,6,12H,4-5,8-9H2,1H3,(H,17,18).
What are the key properties of 4-[(4-cyano-3-methoxyphenyl)methyl]morpholine-3-carboxylic acid?
4-[(4-cyano-3-methoxyphenyl)methyl]morpholine-3-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 0.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyano-3-methoxyphenyl)methyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 106792559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).