(2S)-4-(2,3-dimethylanilino)-2-morpholin-4-ium-4-yl-4-oxobutanoate

C16H22N2O4 — CID 7157995

IUPAC(2S)-4-(2,3-dimethylanilino)-2-morpholin-4-ium-4-yl-4-oxobutanoate
SMILESCc1cccc(NC(=O)C[C@@H](C(=O)[O-])[NH+]2CCOCC2)c1C
InChIInChI=1S/C16H22N2O4/c1-11-4-3-5-13(12(11)2)17-15(19)10-14(16(20)21)18-6-8-22-9-7-18/h3-5,14H,6-10H2,1-2H3,(H,17,19)(H,20,21)/t14-/m0/s1
InChIKeyCQMXFRYXHMWIGK-AWEZNQCLSA-N
MW306.36 g/mol
LogP-1.33
Rot. Bonds5

About (2S)-4-(2,3-dimethylanilino)-2-morpholin-4-ium-4-yl-4-oxobutanoate

(2S)-4-(2,3-dimethylanilino)-2-morpholin-4-ium-4-yl-4-oxobutanoate (PubChem CID 7157995) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is (2S)-4-(2,3-dimethylanilino)-2-morpholin-4-ium-4-yl-4-oxobutanoate.

Molecular Properties

Compound Name(2S)-4-(2,3-dimethylanilino)-2-morpholin-4-ium-4-yl-4-oxobutanoate
PubChem CID7157995
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Name(2S)-4-(2,3-dimethylanilino)-2-morpholin-4-ium-4-yl-4-oxobutanoate
SMILESCc1cccc(NC(=O)C[C@@H](C(=O)[O-])[NH+]2CCOCC2)c1C
InChIInChI=1S/C16H22N2O4/c1-11-4-3-5-13(12(11)2)17-15(19)10-14(16(20)21)18-6-8-22-9-7-18/h3-5,14H,6-10H2,1-2H3,(H,17,19)(H,20,21)/t14-/m0/s1
InChIKeyCQMXFRYXHMWIGK-AWEZNQCLSA-N
XLogP-1.33
TPSA82.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 5-1.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-4-(2-methylanilino)-2-(4-methylpiperazine-1,4-diium-1-yl)-4-oxobutanoate
CID 7421948
(2S)-4-(3-chloro-2-methylanilino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
CID 7591694
(2R)-4-(2,5-dichloroanilino)-2-morpholin-4-ium-4-yl-4-oxobutanoate
CID 7166406
N,N'-bis(2,3-dimethylphenyl)butanediamide
CID 4250073
(2S)-4-(naphthalen-1-ylamino)-4-oxo-2-piperidin-1-ium-1-ylbutanoate
CID 7157999
N-(2,3-dimethylphenyl)-2-morpholin-4-ylacetamide
CID 755358
(2R)-4-(2,3-dimethylanilino)-2-(2-hydroxyethylazaniumyl)-4-oxobutanoate
CID 7166253
2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-(2-methylphenyl)acetamide
CID 9435104
N-(2,3-dimethylphenyl)-2-[4-[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl]piperazine-1,4-diium-1-yl]acetamide
CID 8711910
N-(3-chloro-2-methylphenyl)-2-morpholin-4-ium-4-ylacetamide
CID 6993865
N-(2,3-dimethylphenyl)-2-hydroxyacetamide
CID 16769655
(2S)-4-(2,3-dimethylanilino)-2-[3-(methylazaniumyl)propylazaniumyl]-4-oxobutanoate
CID 7591554

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(2,3-dimethylanilino)-2-morpholin-4-ium-4-yl-4-oxobutanoate?
The IUPAC name of (2S)-4-(2,3-dimethylanilino)-2-morpholin-4-ium-4-yl-4-oxobutanoate (CID 7157995) is (2S)-4-(2,3-dimethylanilino)-2-morpholin-4-ium-4-yl-4-oxobutanoate.
What is the SMILES notation for (2S)-4-(2,3-dimethylanilino)-2-morpholin-4-ium-4-yl-4-oxobutanoate?
The canonical SMILES for (2S)-4-(2,3-dimethylanilino)-2-morpholin-4-ium-4-yl-4-oxobutanoate is Cc1cccc(NC(=O)C[C@@H](C(=O)[O-])[NH+]2CCOCC2)c1C.
What is the InChIKey of (2S)-4-(2,3-dimethylanilino)-2-morpholin-4-ium-4-yl-4-oxobutanoate?
The InChIKey is CQMXFRYXHMWIGK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-11-4-3-5-13(12(11)2)17-15(19)10-14(16(20)21)18-6-8-22-9-7-18/h3-5,14H,6-10H2,1-2H3,(H,17,19)(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-4-(2,3-dimethylanilino)-2-morpholin-4-ium-4-yl-4-oxobutanoate?
(2S)-4-(2,3-dimethylanilino)-2-morpholin-4-ium-4-yl-4-oxobutanoate has a molecular weight of 306.36 g/mol, XLogP of -1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(2,3-dimethylanilino)-2-morpholin-4-ium-4-yl-4-oxobutanoate is sourced from PubChem (CID 7157995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).