methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate

C14H17NO6S — CID 7667372

IUPACmethyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H17NO6S/c1-20-14(17)10-2-4-12(5-3-10)21-8-13(16)15-11-6-7-22(18,19)9-11/h2-5,11H,6-9H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyUDSSJQQDKFWZIE-NSHDSACASA-N
MW327.36 g/mol
LogP0.16
Rot. Bonds5

About methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate

methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate (PubChem CID 7667372) has the molecular formula C14H17NO6S and a molecular weight of 327.36 g/mol. Its IUPAC name is methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
PubChem CID7667372
Molecular FormulaC14H17NO6S
Molecular Weight327.36 g/mol
Exact Mass327.08
IUPAC Namemethyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C14H17NO6S/c1-20-14(17)10-2-4-12(5-3-10)21-8-13(16)15-11-6-7-22(18,19)9-11/h2-5,11H,6-9H2,1H3,(H,15,16)/t11-/m0/s1
InChIKeyUDSSJQQDKFWZIE-NSHDSACASA-N
XLogP0.16
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate with MolForge

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 40918116
N-[(3S)-1,1-dioxothiolan-3-yl]-2-[4-(4-fluorobenzoyl)phenoxy]acetamide
CID 6601805
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259878
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-propan-2-ylphenoxy)acetamide
CID 7259881
2-(3,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 17460949
2-(4-butan-2-ylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 18165423
2-(3,5-dimethylphenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 41099474
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-nitrophenoxy)acetamide
CID 7079987
N-[(3R)-1,1-dioxothiolan-3-yl]-2-(3-methoxyphenoxy)acetamide
CID 7090744
2-(4-anilinophenoxy)-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 27710023
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-phenylmethoxyphenoxy)acetamide
CID 6601801
methyl 4-[3-[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethoxy]-3-oxoprop-1-enyl]benzoate
CID 3881341

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate (CID 7667372) is methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)N[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate?
The InChIKey is UDSSJQQDKFWZIE-NSHDSACASA-N. The full InChI is InChI=1S/C14H17NO6S/c1-20-14(17)10-2-4-12(5-3-10)21-8-13(16)15-11-6-7-22(18,19)9-11/h2-5,11H,6-9H2,1H3,(H,15,16)/t11-/m0/s1.
What are the key properties of methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate?
methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate has a molecular weight of 327.36 g/mol, XLogP of 0.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate is sourced from PubChem (CID 7667372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).