2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(2S)-2-phenylazetidin-1-yl]ethanone

C16H22N2O3S — CID 94468019

IUPAC2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(2S)-2-phenylazetidin-1-yl]ethanone
SMILESCN(CC(=O)N1CC[C@H]1c1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O3S/c1-17(14-8-10-22(20,21)12-14)11-16(19)18-9-7-15(18)13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15+/m1/s1
InChIKeyDZGAJTVWFZJVIC-CABCVRRESA-N
MW322.43 g/mol
LogP1.08
Rot. Bonds4

About 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(2S)-2-phenylazetidin-1-yl]ethanone

2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(2S)-2-phenylazetidin-1-yl]ethanone (PubChem CID 94468019) has the molecular formula C16H22N2O3S and a molecular weight of 322.43 g/mol. Its IUPAC name is 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(2S)-2-phenylazetidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(2S)-2-phenylazetidin-1-yl]ethanone
PubChem CID94468019
Molecular FormulaC16H22N2O3S
Molecular Weight322.43 g/mol
Exact Mass322.14
IUPAC Name2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(2S)-2-phenylazetidin-1-yl]ethanone
SMILESCN(CC(=O)N1CC[C@H]1c1ccccc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H22N2O3S/c1-17(14-8-10-22(20,21)12-14)11-16(19)18-9-7-15(18)13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15+/m1/s1
InChIKeyDZGAJTVWFZJVIC-CABCVRRESA-N
XLogP1.08
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[2-(1H-indol-2-yl)piperidin-1-yl]ethanone
CID 127477504
1-(azepan-1-yl)-2-[(1,1-dioxothiolan-3-yl)-methylamino]ethanone
CID 109001842
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(2S)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 94397674
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(2R)-2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 94397675
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-(4-methoxy-4-phenylpiperidin-1-yl)ethanone
CID 163315452
2-[(1,1-dioxothiolan-3-yl)-methylamino]-1-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 51224502
2-[[(3S)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 129421625
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
CID 92612370
2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-pyridin-2-ylacetamide
CID 47164063
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 46541644
N-cyclopentyl-2-[(1,1-dioxothiolan-3-yl)-methylamino]-N-(2-phenylethyl)acetamide
CID 78871349
N-(1,1-dioxothiolan-3-yl)-N-methyl-2-(N-methylsulfonylanilino)acetamide
CID 113153644

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(2S)-2-phenylazetidin-1-yl]ethanone?
The IUPAC name of 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(2S)-2-phenylazetidin-1-yl]ethanone (CID 94468019) is 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(2S)-2-phenylazetidin-1-yl]ethanone.
What is the SMILES notation for 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(2S)-2-phenylazetidin-1-yl]ethanone?
The canonical SMILES for 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(2S)-2-phenylazetidin-1-yl]ethanone is CN(CC(=O)N1CC[C@H]1c1ccccc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(2S)-2-phenylazetidin-1-yl]ethanone?
The InChIKey is DZGAJTVWFZJVIC-CABCVRRESA-N. The full InChI is InChI=1S/C16H22N2O3S/c1-17(14-8-10-22(20,21)12-14)11-16(19)18-9-7-15(18)13-5-3-2-4-6-13/h2-6,14-15H,7-12H2,1H3/t14-,15+/m1/s1.
What are the key properties of 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(2S)-2-phenylazetidin-1-yl]ethanone?
2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(2S)-2-phenylazetidin-1-yl]ethanone has a molecular weight of 322.43 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-1-[(2S)-2-phenylazetidin-1-yl]ethanone is sourced from PubChem (CID 94468019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).