(2S)-2-(2,3-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide

C15H21NO4S — CID 1306688

IUPAC(2S)-2-(2,3-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
SMILESCc1cccc(O[C@@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C15H21NO4S/c1-10-5-4-6-14(11(10)2)20-12(3)15(17)16-13-7-8-21(18,19)9-13/h4-6,12-13H,7-9H2,1-3H3,(H,16,17)/t12-,13+/m0/s1
InChIKeyVSOGLQDIFDCWJN-QWHCGFSZSA-N
MW311.40 g/mol
LogP1.37
Rot. Bonds4

About (2S)-2-(2,3-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide

(2S)-2-(2,3-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide (PubChem CID 1306688) has the molecular formula C15H21NO4S and a molecular weight of 311.40 g/mol. Its IUPAC name is (2S)-2-(2,3-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(2,3-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
PubChem CID1306688
Molecular FormulaC15H21NO4S
Molecular Weight311.40 g/mol
Exact Mass311.12
IUPAC Name(2S)-2-(2,3-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
SMILESCc1cccc(O[C@@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)c1C
InChIInChI=1S/C15H21NO4S/c1-10-5-4-6-14(11(10)2)20-12(3)15(17)16-13-7-8-21(18,19)9-13/h4-6,12-13H,7-9H2,1-3H3,(H,16,17)/t12-,13+/m0/s1
InChIKeyVSOGLQDIFDCWJN-QWHCGFSZSA-N
XLogP1.37
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-cyclopropyl-2-(2,3-dimethylphenoxy)propanamide
CID 39717598
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyphenoxy)propanamide
CID 2908716
2-(2-chlorophenoxy)-N-(1,1-dioxothiolan-3-yl)propanamide
CID 46581771
N-cycloheptyl-2-(2,3-dimethylphenoxy)propanamide
CID 46771593
(2R)-2-(3-chlorophenoxy)-N-[(3S)-1,1-dioxothiolan-3-yl]propanamide
CID 27015562
(2R)-2-(2-bromo-4-fluorophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide
CID 8728717
methyl 3-[(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl]oxybenzoate
CID 8639967
N-(1,1-dioxothiolan-3-yl)-2-(4-phenoxyphenoxy)propanamide
CID 18837889
[(2R)-1-[[(3R)-1,1-dioxothiolan-3-yl]amino]-1-oxopropan-2-yl] (2R)-2-(3-methylphenoxy)propanoate
CID 8737842
(2S)-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methyl-2-nitrophenoxy)propanamide
CID 8941084
(2S)-2-(2,3-dimethylphenoxy)-N-(2,3-dimethylphenyl)propanamide
CID 28574303
(2S)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methyl-4-nitrophenoxy)propanamide
CID 9384208

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The IUPAC name of (2S)-2-(2,3-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide (CID 1306688) is (2S)-2-(2,3-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide.
What is the SMILES notation for (2S)-2-(2,3-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The canonical SMILES for (2S)-2-(2,3-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide is Cc1cccc(O[C@@H](C)C(=O)N[C@@H]2CCS(=O)(=O)C2)c1C.
What is the InChIKey of (2S)-2-(2,3-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
The InChIKey is VSOGLQDIFDCWJN-QWHCGFSZSA-N. The full InChI is InChI=1S/C15H21NO4S/c1-10-5-4-6-14(11(10)2)20-12(3)15(17)16-13-7-8-21(18,19)9-13/h4-6,12-13H,7-9H2,1-3H3,(H,16,17)/t12-,13+/m0/s1.
What are the key properties of (2S)-2-(2,3-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide?
(2S)-2-(2,3-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide has a molecular weight of 311.40 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]propanamide is sourced from PubChem (CID 1306688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).