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

C16H21NO5 — CID 125151293

IUPAC(2S)-4-[(3S)-3-(2-methoxyphenyl)butanoyl]morpholine-2-carboxylic acid
SMILESCOc1ccccc1[C@@H](C)CC(=O)N1CCO[C@H](C(=O)O)C1
InChIInChI=1S/C16H21NO5/c1-11(12-5-3-4-6-13(12)21-2)9-15(18)17-7-8-22-14(10-17)16(19)20/h3-6,11,14H,7-10H2,1-2H3,(H,19,20)/t11-,14-/m0/s1
InChIKeyIOAAARSFMNEHAB-FZMZJTMJSA-N
MW307.35 g/mol
LogP1.50
Rot. Bonds5

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

(2S)-4-[(3S)-3-(2-methoxyphenyl)butanoyl]morpholine-2-carboxylic acid (PubChem CID 125151293) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (2S)-4-[(3S)-3-(2-methoxyphenyl)butanoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[(3S)-3-(2-methoxyphenyl)butanoyl]morpholine-2-carboxylic acid
PubChem CID125151293
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(2S)-4-[(3S)-3-(2-methoxyphenyl)butanoyl]morpholine-2-carboxylic acid
SMILESCOc1ccccc1[C@@H](C)CC(=O)N1CCO[C@H](C(=O)O)C1
InChIInChI=1S/C16H21NO5/c1-11(12-5-3-4-6-13(12)21-2)9-15(18)17-7-8-22-14(10-17)16(19)20/h3-6,11,14H,7-10H2,1-2H3,(H,19,20)/t11-,14-/m0/s1
InChIKeyIOAAARSFMNEHAB-FZMZJTMJSA-N
XLogP1.50
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-4-[(3S)-3-(2-methoxyphenyl)butanoyl]morpholin-2-yl]acetic acid
CID 125132179
(2R)-4-[(3R)-3-phenylbutanoyl]morpholine-2-carboxylic acid
CID 124692903
(2S)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
CID 124688478
4-[3-(4-propan-2-ylphenyl)butanoyl]morpholine-2-carboxylic acid
CID 119239576
4-[3-(4-aminophenyl)butanoyl]morpholine-2-carboxylic acid
CID 104502499
4-[2-(2-methoxyphenoxy)propylcarbamoyl]morpholine-2-carboxylic acid
CID 139013682
4-[3-[4-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
CID 119240108
(2S)-4-[3-(2-methoxyphenyl)-2,2-dimethylpropanoyl]morpholine-2-carboxylic acid
CID 125150978
3-(2-methoxyphenyl)-1-[3-(methylaminomethyl)pyrrolidin-1-yl]butan-1-one;hydrochloride
CID 119539238
4-[3-[3-(trifluoromethyl)phenyl]butanoyl]morpholine-2-carboxylic acid
CID 119239777
4-(4,4,4-trifluoro-3-phenylbutanoyl)morpholine-2-carboxylic acid
CID 119238821
4-(3-acetamido-3-phenylpropanoyl)morpholine-2-carboxylic acid
CID 119239507

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(3S)-3-(2-methoxyphenyl)butanoyl]morpholine-2-carboxylic acid?
The IUPAC name of (2S)-4-[(3S)-3-(2-methoxyphenyl)butanoyl]morpholine-2-carboxylic acid (CID 125151293) is (2S)-4-[(3S)-3-(2-methoxyphenyl)butanoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[(3S)-3-(2-methoxyphenyl)butanoyl]morpholine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[(3S)-3-(2-methoxyphenyl)butanoyl]morpholine-2-carboxylic acid is COc1ccccc1[C@@H](C)CC(=O)N1CCO[C@H](C(=O)O)C1.
What is the InChIKey of (2S)-4-[(3S)-3-(2-methoxyphenyl)butanoyl]morpholine-2-carboxylic acid?
The InChIKey is IOAAARSFMNEHAB-FZMZJTMJSA-N. The full InChI is InChI=1S/C16H21NO5/c1-11(12-5-3-4-6-13(12)21-2)9-15(18)17-7-8-22-14(10-17)16(19)20/h3-6,11,14H,7-10H2,1-2H3,(H,19,20)/t11-,14-/m0/s1.
What are the key properties of (2S)-4-[(3S)-3-(2-methoxyphenyl)butanoyl]morpholine-2-carboxylic acid?
(2S)-4-[(3S)-3-(2-methoxyphenyl)butanoyl]morpholine-2-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(3S)-3-(2-methoxyphenyl)butanoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 125151293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).