(3S)-4-[2-(2-methoxy-4-methylphenoxy)acetyl]morpholine-3-carboxylic acid

C15H19NO6 — CID 125149365

IUPAC(3S)-4-[2-(2-methoxy-4-methylphenoxy)acetyl]morpholine-3-carboxylic acid
SMILESCOc1cc(C)ccc1OCC(=O)N1CCOC[C@H]1C(=O)O
InChIInChI=1S/C15H19NO6/c1-10-3-4-12(13(7-10)20-2)22-9-14(17)16-5-6-21-8-11(16)15(18)19/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyVJNPGPBXQQWLQR-NSHDSACASA-N
MW309.32 g/mol
LogP0.69
Rot. Bonds5

About (3S)-4-[2-(2-methoxy-4-methylphenoxy)acetyl]morpholine-3-carboxylic acid

(3S)-4-[2-(2-methoxy-4-methylphenoxy)acetyl]morpholine-3-carboxylic acid (PubChem CID 125149365) has the molecular formula C15H19NO6 and a molecular weight of 309.32 g/mol. Its IUPAC name is (3S)-4-[2-(2-methoxy-4-methylphenoxy)acetyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[2-(2-methoxy-4-methylphenoxy)acetyl]morpholine-3-carboxylic acid
PubChem CID125149365
Molecular FormulaC15H19NO6
Molecular Weight309.32 g/mol
Exact Mass309.12
IUPAC Name(3S)-4-[2-(2-methoxy-4-methylphenoxy)acetyl]morpholine-3-carboxylic acid
SMILESCOc1cc(C)ccc1OCC(=O)N1CCOC[C@H]1C(=O)O
InChIInChI=1S/C15H19NO6/c1-10-3-4-12(13(7-10)20-2)22-9-14(17)16-5-6-21-8-11(16)15(18)19/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,18,19)/t11-/m0/s1
InChIKeyVJNPGPBXQQWLQR-NSHDSACASA-N
XLogP0.69
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.32
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-4-[2-(2-chloro-4-fluorophenoxy)acetyl]morpholine-3-carboxylic acid
CID 124513243
4-[2-(3-methoxyphenoxy)acetyl]morpholine-3-carboxylic acid
CID 119216678
(3R)-4-[2-(5-chloro-2-methoxyphenyl)acetyl]morpholine-3-carboxylic acid
CID 124513245
1-[2-(2-methoxy-4-methylphenoxy)acetyl]piperidine-4-carboxylic acid
CID 45427087
1-[2-(hydroxymethyl)morpholin-4-yl]-2-(2-methoxy-4-methylphenoxy)ethanone
CID 81197403
(3S)-4-[3-(3-methylphenoxy)propanoyl]morpholine-3-carboxylic acid
CID 124513528
4-[4-(4-methylphenyl)-4-oxobutanoyl]morpholine-3-carboxylic acid
CID 119215840
(3R)-4-[2-(4-chlorophenoxy)acetyl]morpholine-3-carboxylic acid
CID 124513443
(3S)-4-[1-(2-methoxy-5-methylphenyl)pyrazole-3-carbonyl]morpholine-3-carboxylic acid
CID 125133250
2-(2,4-dimethylphenoxy)-1-[3-(2-methoxycyclopentyl)morpholin-4-yl]ethanone
CID 167905349
(3R)-4-[4-(4-methylphenyl)butanoyl]morpholine-3-carboxylic acid
CID 125152832
2-(2,5-dimethylphenoxy)-1-[(3S)-3-(1,2,4-oxadiazol-3-yl)morpholin-4-yl]ethanone
CID 97331565

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-(2-methoxy-4-methylphenoxy)acetyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[2-(2-methoxy-4-methylphenoxy)acetyl]morpholine-3-carboxylic acid (CID 125149365) is (3S)-4-[2-(2-methoxy-4-methylphenoxy)acetyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[2-(2-methoxy-4-methylphenoxy)acetyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[2-(2-methoxy-4-methylphenoxy)acetyl]morpholine-3-carboxylic acid is COc1cc(C)ccc1OCC(=O)N1CCOC[C@H]1C(=O)O.
What is the InChIKey of (3S)-4-[2-(2-methoxy-4-methylphenoxy)acetyl]morpholine-3-carboxylic acid?
The InChIKey is VJNPGPBXQQWLQR-NSHDSACASA-N. The full InChI is InChI=1S/C15H19NO6/c1-10-3-4-12(13(7-10)20-2)22-9-14(17)16-5-6-21-8-11(16)15(18)19/h3-4,7,11H,5-6,8-9H2,1-2H3,(H,18,19)/t11-/m0/s1.
What are the key properties of (3S)-4-[2-(2-methoxy-4-methylphenoxy)acetyl]morpholine-3-carboxylic acid?
(3S)-4-[2-(2-methoxy-4-methylphenoxy)acetyl]morpholine-3-carboxylic acid has a molecular weight of 309.32 g/mol, XLogP of 0.69, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-(2-methoxy-4-methylphenoxy)acetyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 125149365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).