methyl 3-[[2-(4-chlorophenyl)acetyl]-[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate

C16H20ClNO5S — CID 39884789

IUPACmethyl 3-[[2-(4-chlorophenyl)acetyl]-[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate
SMILESCOC(=O)CCN(C(=O)Cc1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20ClNO5S/c1-23-16(20)6-8-18(14-7-9-24(21,22)11-14)15(19)10-12-2-4-13(17)5-3-12/h2-5,14H,6-11H2,1H3/t14-/m1/s1
InChIKeyIZJCPHFPJKJNSQ-CQSZACIVSA-N
MW373.86 g/mol
LogP1.46
Rot. Bonds6

About methyl 3-[[2-(4-chlorophenyl)acetyl]-[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate

methyl 3-[[2-(4-chlorophenyl)acetyl]-[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate (PubChem CID 39884789) has the molecular formula C16H20ClNO5S and a molecular weight of 373.86 g/mol. Its IUPAC name is methyl 3-[[2-(4-chlorophenyl)acetyl]-[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-chlorophenyl)acetyl]-[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate
PubChem CID39884789
Molecular FormulaC16H20ClNO5S
Molecular Weight373.86 g/mol
Exact Mass373.08
IUPAC Namemethyl 3-[[2-(4-chlorophenyl)acetyl]-[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate
SMILESCOC(=O)CCN(C(=O)Cc1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H20ClNO5S/c1-23-16(20)6-8-18(14-7-9-24(21,22)11-14)15(19)10-12-2-4-13(17)5-3-12/h2-5,14H,6-11H2,1H3/t14-/m1/s1
InChIKeyIZJCPHFPJKJNSQ-CQSZACIVSA-N
XLogP1.46
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.86
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[[2-(4-chlorophenyl)acetyl]-[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate with MolForge

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Related Compounds

methyl 3-[[(3R)-1,1-dioxothiolan-3-yl]-[2-(4-methoxyphenyl)acetyl]amino]propanoate
CID 39884758
methyl 3-[(1,1-dioxothiolan-3-yl)-[2-(2-methoxyphenyl)acetyl]amino]propanoate
CID 43839716
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 19114652
2-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 51238233
methyl 3-[(1,1-dioxothiolan-3-yl)-(2-phenoxyacetyl)amino]propanoate
CID 43839701
methyl 3-[[(3S)-1,1-dioxothiolan-3-yl]-pentanoylamino]propanoate
CID 39884771
N-(1,1-dioxothiolan-3-yl)-2-(4-ethoxyphenyl)-N-propylacetamide
CID 78789041
N-butyl-4-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)butanamide
CID 55776242
methyl 2-[[2-(2-chlorophenyl)acetyl]-(1,1-dioxothiolan-3-yl)amino]acetate
CID 43839661
N-(1,1-dioxothiolan-3-yl)-2-[4-(2-methylpropyl)phenyl]-N-propylacetamide
CID 55395330
2-(4-chlorophenyl)-N-[4-[(1,1-dioxothiolan-3-yl)-methylamino]phenyl]acetamide
CID 112983873
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-chlorophenyl)acetate
CID 7699786

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-chlorophenyl)acetyl]-[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate?
The IUPAC name of methyl 3-[[2-(4-chlorophenyl)acetyl]-[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate (CID 39884789) is methyl 3-[[2-(4-chlorophenyl)acetyl]-[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(4-chlorophenyl)acetyl]-[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-(4-chlorophenyl)acetyl]-[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate is COC(=O)CCN(C(=O)Cc1ccc(Cl)cc1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of methyl 3-[[2-(4-chlorophenyl)acetyl]-[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate?
The InChIKey is IZJCPHFPJKJNSQ-CQSZACIVSA-N. The full InChI is InChI=1S/C16H20ClNO5S/c1-23-16(20)6-8-18(14-7-9-24(21,22)11-14)15(19)10-12-2-4-13(17)5-3-12/h2-5,14H,6-11H2,1H3/t14-/m1/s1.
What are the key properties of methyl 3-[[2-(4-chlorophenyl)acetyl]-[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate?
methyl 3-[[2-(4-chlorophenyl)acetyl]-[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate has a molecular weight of 373.86 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-chlorophenyl)acetyl]-[(3R)-1,1-dioxothiolan-3-yl]amino]propanoate is sourced from PubChem (CID 39884789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).