(2S)-4-[3-(3,5-dimethoxyphenyl)propanoyl]morpholine-2-carboxylic acid

C16H21NO6 — CID 125120675

IUPAC(2S)-4-[3-(3,5-dimethoxyphenyl)propanoyl]morpholine-2-carboxylic acid
SMILESCOc1cc(CCC(=O)N2CCO[C@H](C(=O)O)C2)cc(OC)c1
InChIInChI=1S/C16H21NO6/c1-21-12-7-11(8-13(9-12)22-2)3-4-15(18)17-5-6-23-14(10-17)16(19)20/h7-9,14H,3-6,10H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyRQEHERZZOFGIEN-AWEZNQCLSA-N
MW323.35 g/mol
LogP0.95
Rot. Bonds6

About (2S)-4-[3-(3,5-dimethoxyphenyl)propanoyl]morpholine-2-carboxylic acid

(2S)-4-[3-(3,5-dimethoxyphenyl)propanoyl]morpholine-2-carboxylic acid (PubChem CID 125120675) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is (2S)-4-[3-(3,5-dimethoxyphenyl)propanoyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-4-[3-(3,5-dimethoxyphenyl)propanoyl]morpholine-2-carboxylic acid
PubChem CID125120675
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name(2S)-4-[3-(3,5-dimethoxyphenyl)propanoyl]morpholine-2-carboxylic acid
SMILESCOc1cc(CCC(=O)N2CCO[C@H](C(=O)O)C2)cc(OC)c1
InChIInChI=1S/C16H21NO6/c1-21-12-7-11(8-13(9-12)22-2)3-4-15(18)17-5-6-23-14(10-17)16(19)20/h7-9,14H,3-6,10H2,1-2H3,(H,19,20)/t14-/m0/s1
InChIKeyRQEHERZZOFGIEN-AWEZNQCLSA-N
XLogP0.95
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[3-(3,5-dimethoxyphenyl)propanoyl]morpholin-2-yl]acetic acid
CID 119248324
4-[3-(3-chloro-4-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
CID 119239847
4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
CID 119239770
(2S)-4-[3-(5-bromo-2-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
CID 125151330
(2S)-4-[3-(2,4-dimethylphenyl)propanoyl]morpholine-2-carboxylic acid
CID 124696038
(2S)-4-(3-thiophen-3-ylpropanoyl)morpholine-2-carboxylic acid
CID 124700575
(2R)-4-[3-[4-(trifluoromethyl)phenyl]propanoyl]morpholine-2-carboxylic acid
CID 124700706
1-(3-aminopiperidin-1-yl)-3-(3,5-dimethoxyphenyl)propan-1-one;hydrochloride
CID 119378404
(2R)-4-[3-(5-methylfuran-2-yl)propanoyl]morpholine-2-carboxylic acid
CID 124696036
4-[4-(4-methylphenyl)butanoyl]morpholine-2-carboxylic acid
CID 119238769
3-(3,5-dimethoxyphenyl)-1-[4-(methylamino)piperidin-1-yl]propan-1-one
CID 119560882
methyl 4-(3-pyridin-4-ylpropanoyl)morpholine-2-carboxylate
CID 78927221

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-(3,5-dimethoxyphenyl)propanoyl]morpholine-2-carboxylic acid?
The IUPAC name of (2S)-4-[3-(3,5-dimethoxyphenyl)propanoyl]morpholine-2-carboxylic acid (CID 125120675) is (2S)-4-[3-(3,5-dimethoxyphenyl)propanoyl]morpholine-2-carboxylic acid.
What is the SMILES notation for (2S)-4-[3-(3,5-dimethoxyphenyl)propanoyl]morpholine-2-carboxylic acid?
The canonical SMILES for (2S)-4-[3-(3,5-dimethoxyphenyl)propanoyl]morpholine-2-carboxylic acid is COc1cc(CCC(=O)N2CCO[C@H](C(=O)O)C2)cc(OC)c1.
What is the InChIKey of (2S)-4-[3-(3,5-dimethoxyphenyl)propanoyl]morpholine-2-carboxylic acid?
The InChIKey is RQEHERZZOFGIEN-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H21NO6/c1-21-12-7-11(8-13(9-12)22-2)3-4-15(18)17-5-6-23-14(10-17)16(19)20/h7-9,14H,3-6,10H2,1-2H3,(H,19,20)/t14-/m0/s1.
What are the key properties of (2S)-4-[3-(3,5-dimethoxyphenyl)propanoyl]morpholine-2-carboxylic acid?
(2S)-4-[3-(3,5-dimethoxyphenyl)propanoyl]morpholine-2-carboxylic acid has a molecular weight of 323.35 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-(3,5-dimethoxyphenyl)propanoyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 125120675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).