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

C16H21NO5 — CID 125133599

IUPAC(3S)-4-[4-(2-methylphenoxy)butanoyl]morpholine-3-carboxylic acid
SMILESCc1ccccc1OCCCC(=O)N1CCOC[C@H]1C(=O)O
InChIInChI=1S/C16H21NO5/c1-12-5-2-3-6-14(12)22-9-4-7-15(18)17-8-10-21-11-13(17)16(19)20/h2-3,5-6,13H,4,7-11H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyWDNIXBNUDNPZQA-ZDUSSCGKSA-N
MW307.35 g/mol
LogP1.47
Rot. Bonds6

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

(3S)-4-[4-(2-methylphenoxy)butanoyl]morpholine-3-carboxylic acid (PubChem CID 125133599) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (3S)-4-[4-(2-methylphenoxy)butanoyl]morpholine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-[4-(2-methylphenoxy)butanoyl]morpholine-3-carboxylic acid
PubChem CID125133599
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(3S)-4-[4-(2-methylphenoxy)butanoyl]morpholine-3-carboxylic acid
SMILESCc1ccccc1OCCCC(=O)N1CCOC[C@H]1C(=O)O
InChIInChI=1S/C16H21NO5/c1-12-5-2-3-6-14(12)22-9-4-7-15(18)17-8-10-21-11-13(17)16(19)20/h2-3,5-6,13H,4,7-11H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyWDNIXBNUDNPZQA-ZDUSSCGKSA-N
XLogP1.47
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(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
(2R)-1-[3-(2-methylphenoxy)propanoyl]piperidine-2-carboxylic acid
CID 79035276
(3R)-4-[4-(4-methylphenyl)butanoyl]morpholine-3-carboxylic acid
CID 125152832
(3S)-4-[3-(3-methylphenoxy)propanoyl]morpholine-3-carboxylic acid
CID 124513528
4-[4-(4-methylphenyl)-4-oxobutanoyl]morpholine-3-carboxylic acid
CID 119215840
(3S)-4-[4-(4-methoxyphenyl)butanoyl]morpholine-3-carboxylic acid
CID 125133614
4-[2-(3-methoxyphenoxy)acetyl]morpholine-3-carboxylic acid
CID 119216678
4-[3-(2-ethoxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 126784174
4-[4-[(2-oxo-3,4-dihydro-1H-quinolin-6-yl)oxy]butanoyl]morpholine-3-carboxylic acid
CID 154740273
1-(2,6-dimethylmorpholin-4-yl)-4-(2-methylphenoxy)butan-1-one
CID 127115825

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-(2-methylphenoxy)butanoyl]morpholine-3-carboxylic acid?
The IUPAC name of (3S)-4-[4-(2-methylphenoxy)butanoyl]morpholine-3-carboxylic acid (CID 125133599) is (3S)-4-[4-(2-methylphenoxy)butanoyl]morpholine-3-carboxylic acid.
What is the SMILES notation for (3S)-4-[4-(2-methylphenoxy)butanoyl]morpholine-3-carboxylic acid?
The canonical SMILES for (3S)-4-[4-(2-methylphenoxy)butanoyl]morpholine-3-carboxylic acid is Cc1ccccc1OCCCC(=O)N1CCOC[C@H]1C(=O)O.
What is the InChIKey of (3S)-4-[4-(2-methylphenoxy)butanoyl]morpholine-3-carboxylic acid?
The InChIKey is WDNIXBNUDNPZQA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21NO5/c1-12-5-2-3-6-14(12)22-9-4-7-15(18)17-8-10-21-11-13(17)16(19)20/h2-3,5-6,13H,4,7-11H2,1H3,(H,19,20)/t13-/m0/s1.
What are the key properties of (3S)-4-[4-(2-methylphenoxy)butanoyl]morpholine-3-carboxylic acid?
(3S)-4-[4-(2-methylphenoxy)butanoyl]morpholine-3-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[4-(2-methylphenoxy)butanoyl]morpholine-3-carboxylic acid is sourced from PubChem (CID 125133599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).