[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-phenylacetate

C17H21NO5S — CID 7697884

IUPAC[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)OCC(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H21NO5S/c19-16(11-23-17(20)10-13-4-2-1-3-5-13)18(14-6-7-14)15-8-9-24(21,22)12-15/h1-5,14-15H,6-12H2/t15-/m0/s1
InChIKeyFTUYKEDVDVXYBI-HNNXBMFYSA-N
MW351.42 g/mol
LogP0.95
Rot. Bonds6

About [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-phenylacetate

[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-phenylacetate (PubChem CID 7697884) has the molecular formula C17H21NO5S and a molecular weight of 351.42 g/mol. Its IUPAC name is [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-phenylacetate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-phenylacetate
PubChem CID7697884
Molecular FormulaC17H21NO5S
Molecular Weight351.42 g/mol
Exact Mass351.11
IUPAC Name[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-phenylacetate
SMILESO=C(Cc1ccccc1)OCC(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C17H21NO5S/c19-16(11-23-17(20)10-13-4-2-1-3-5-13)18(14-6-7-14)15-8-9-24(21,22)12-15/h1-5,14-15H,6-12H2/t15-/m0/s1
InChIKeyFTUYKEDVDVXYBI-HNNXBMFYSA-N
XLogP0.95
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7699786
[2-[[(3R)-1,1-dioxothiolan-3-yl]-methylamino]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7918901
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-benzylbenzoate
CID 41306041
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 9412554
[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromobenzoate
CID 17410716
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 55313924
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-oxochromene-2-carboxylate
CID 9417318
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(2,3-dimethylphenoxy)acetate
CID 7705562
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045647
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7696336
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7702527
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7890733

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-phenylacetate?
The IUPAC name of [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-phenylacetate (CID 7697884) is [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-phenylacetate.
What is the SMILES notation for [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-phenylacetate?
The canonical SMILES for [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-phenylacetate is O=C(Cc1ccccc1)OCC(=O)N(C1CC1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-phenylacetate?
The InChIKey is FTUYKEDVDVXYBI-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H21NO5S/c19-16(11-23-17(20)10-13-4-2-1-3-5-13)18(14-6-7-14)15-8-9-24(21,22)12-15/h1-5,14-15H,6-12H2/t15-/m0/s1.
What are the key properties of [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-phenylacetate?
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-phenylacetate has a molecular weight of 351.42 g/mol, XLogP of 0.95, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-phenylacetate is sourced from PubChem (CID 7697884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).