(3S)-4-[3-(3-methylphenoxy)propanoyl]morpholine-3-carboxylic acid

C15H19NO5 — CID 124513528

IUPAC(3S)-4-[3-(3-methylphenoxy)propanoyl]morpholine-3-carboxylic acid
SMILESCc1cccc(OCCC(=O)N2CCOC[C@H]2C(=O)O)c1
InChIInChI=1S/C15H19NO5/c1-11-3-2-4-12(9-11)21-7-5-14(17)16-6-8-20-10-13(16)15(18)19/h2-4,9,13H,5-8,10H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyXGKAPISBZAUMCP-ZDUSSCGKSA-N
MW293.32 g/mol
LogP1.08
Rot. Bonds5

About (3S)-4-[3-(3-methylphenoxy)propanoyl]morpholine-3-carboxylic acid

(3S)-4-[3-(3-methylphenoxy)propanoyl]morpholine-3-carboxylic acid (PubChem CID 124513528) has the molecular formula C15H19NO5 and a molecular weight of 293.32 g/mol. Its IUPAC name is (3S)-4-[3-(3-methylphenoxy)propanoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[3-(3-methylphenoxy)propanoyl]morpholine-3-carboxylic acid
PubChem CID124513528
Molecular FormulaC15H19NO5
Molecular Weight293.32 g/mol
Exact Mass293.13
IUPAC Name(3S)-4-[3-(3-methylphenoxy)propanoyl]morpholine-3-carboxylic acid
SMILESCc1cccc(OCCC(=O)N2CCOC[C@H]2C(=O)O)c1
InChIInChI=1S/C15H19NO5/c1-11-3-2-4-12(9-11)21-7-5-14(17)16-6-8-20-10-13(16)15(18)19/h2-4,9,13H,5-8,10H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyXGKAPISBZAUMCP-ZDUSSCGKSA-N
XLogP1.08
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.32
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-methylphenoxy)-1-morpholin-4-ylpropan-1-one
CID 60635766
1-[5-(3-methylphenoxy)pentanoyl]pyrrolidine-2-carboxylic acid
CID 119355758
(3S)-4-[4-(2-methylphenoxy)butanoyl]morpholine-3-carboxylic acid
CID 125133599
(3S)-4-[3-(2-chlorophenoxy)propanoyl]morpholine-3-carboxylic acid
CID 124513402
4-[4-(4-fluorophenoxy)butanoyl]morpholine-3-carboxylic acid
CID 119216664
4-[2-(2,6-dimethylphenyl)acetyl]morpholine-3-carboxylic acid
CID 120686802
4-[4-(4-methylphenyl)-4-oxobutanoyl]morpholine-3-carboxylic acid
CID 119215840
(3S)-4-[2-(2-methoxy-4-methylphenoxy)acetyl]morpholine-3-carboxylic acid
CID 125149365
1-[2-(hydroxymethyl)morpholin-4-yl]-3-(3-methylphenoxy)propan-1-one
CID 81208849
(3R)-4-[4-(4-methylphenyl)butanoyl]morpholine-3-carboxylic acid
CID 125152832
(3R)-4-[(2R)-2-methyl-4-phenoxybutanoyl]morpholine-3-carboxylic acid
CID 125133585
(3S)-4-[(2S)-2-(3-methylphenyl)propanoyl]morpholine-3-carboxylic acid
CID 125153512

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[3-(3-methylphenoxy)propanoyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[3-(3-methylphenoxy)propanoyl]morpholine-3-carboxylic acid (CID 124513528) is (3S)-4-[3-(3-methylphenoxy)propanoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[3-(3-methylphenoxy)propanoyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[3-(3-methylphenoxy)propanoyl]morpholine-3-carboxylic acid is Cc1cccc(OCCC(=O)N2CCOC[C@H]2C(=O)O)c1.
What is the InChIKey of (3S)-4-[3-(3-methylphenoxy)propanoyl]morpholine-3-carboxylic acid?
The InChIKey is XGKAPISBZAUMCP-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19NO5/c1-11-3-2-4-12(9-11)21-7-5-14(17)16-6-8-20-10-13(16)15(18)19/h2-4,9,13H,5-8,10H2,1H3,(H,18,19)/t13-/m0/s1.
What are the key properties of (3S)-4-[3-(3-methylphenoxy)propanoyl]morpholine-3-carboxylic acid?
(3S)-4-[3-(3-methylphenoxy)propanoyl]morpholine-3-carboxylic acid has a molecular weight of 293.32 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[3-(3-methylphenoxy)propanoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 124513528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).