butyl 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate

C17H23NO5S — CID 7223083

IUPACbutyl 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H23NO5S/c1-2-3-9-23-17(20)14-4-6-15(7-5-14)18-16(19)11-13-8-10-24(21,22)12-13/h4-7,13H,2-3,8-12H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyCTXFKMOJUSGMSO-ZDUSSCGKSA-N
MW353.44 g/mol
LogP2.41
Rot. Bonds7

About butyl 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate

butyl 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate (PubChem CID 7223083) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is butyl 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate
PubChem CID7223083
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Namebutyl 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H23NO5S/c1-2-3-9-23-17(20)14-4-6-15(7-5-14)18-16(19)11-13-8-10-24(21,22)12-13/h4-7,13H,2-3,8-12H2,1H3,(H,18,19)/t13-/m0/s1
InChIKeyCTXFKMOJUSGMSO-ZDUSSCGKSA-N
XLogP2.41
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

N-(4-butylphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 18590688
4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzamide
CID 9207165
2-[(3R)-1,1-dioxothiolan-3-yl]-N-(4-ethoxyphenyl)acetamide
CID 9043155
4-[[2-(1,1-dioxothiolan-3-yl)acetyl]amino]benzoic acid
CID 43649099
N-(4-aminophenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 55163078
butyl 4-[[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl]amino]benzoate
CID 55365307
[2-(4-ethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]acetate
CID 8735355
butyl 4-[[2-(propylamino)acetyl]amino]benzoate
CID 60648371
butyl 4-[3-[3-(4-butoxycarbonylanilino)-3-oxopropyl]sulfanylpropanoylamino]benzoate
CID 4046544
butyl 4-[(2-methoxyacetyl)amino]benzoate
CID 19178350
butyl 4-(decanoylamino)benzoate
CID 3404776
N-(3,4-dimethylphenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 7115987

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate?
The IUPAC name of butyl 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate (CID 7223083) is butyl 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate?
The canonical SMILES for butyl 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)C[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of butyl 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate?
The InChIKey is CTXFKMOJUSGMSO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-2-3-9-23-17(20)14-4-6-15(7-5-14)18-16(19)11-13-8-10-24(21,22)12-13/h4-7,13H,2-3,8-12H2,1H3,(H,18,19)/t13-/m0/s1.
What are the key properties of butyl 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate?
butyl 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate has a molecular weight of 353.44 g/mol, XLogP of 2.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[2-[(3R)-1,1-dioxothiolan-3-yl]acetyl]amino]benzoate is sourced from PubChem (CID 7223083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).