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

C17H21NO6S — CID 9417003

IUPACmethyl 4-[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H21NO6S/c1-23-17(20)12-2-6-15(7-3-12)24-10-16(19)18(13-4-5-13)14-8-9-25(21,22)11-14/h2-3,6-7,13-14H,4-5,8-11H2,1H3/t14-/m0/s1
InChIKeyGVEAJIPQTRHTCV-AWEZNQCLSA-N
MW367.42 g/mol
LogP1.03
Rot. Bonds6

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

methyl 4-[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate (PubChem CID 9417003) has the molecular formula C17H21NO6S and a molecular weight of 367.42 g/mol. Its IUPAC name is methyl 4-[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
PubChem CID9417003
Molecular FormulaC17H21NO6S
Molecular Weight367.42 g/mol
Exact Mass367.11
IUPAC Namemethyl 4-[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
SMILESCOC(=O)c1ccc(OCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H21NO6S/c1-23-17(20)12-2-6-15(7-3-12)24-10-16(19)18(13-4-5-13)14-8-9-25(21,22)11-14/h2-3,6-7,13-14H,4-5,8-11H2,1H3/t14-/m0/s1
InChIKeyGVEAJIPQTRHTCV-AWEZNQCLSA-N
XLogP1.03
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

ethyl 4-[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 7705996
2-(4-acetylphenoxy)-N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 30824688
N-cyclopentyl-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(4-ethoxyphenoxy)acetamide
CID 36547223
N-cyclopentyl-N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-ethoxyphenoxy)acetamide
CID 36547224
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7704087
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7703996
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7704000
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045647
methyl 4-[2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 7667372
N-[(3S)-1,1-dioxothiolan-3-yl]-2-(4-methoxyphenoxy)-N-methylacetamide
CID 7259865
2-(4-cyanophenoxy)-N-cyclohexyl-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
CID 2576465
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7702527

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate?
The IUPAC name of methyl 4-[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate (CID 9417003) is methyl 4-[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate.
What is the SMILES notation for methyl 4-[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate?
The canonical SMILES for methyl 4-[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate is COC(=O)c1ccc(OCC(=O)N(C2CC2)[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of methyl 4-[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate?
The InChIKey is GVEAJIPQTRHTCV-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H21NO6S/c1-23-17(20)12-2-6-15(7-3-12)24-10-16(19)18(13-4-5-13)14-8-9-25(21,22)11-14/h2-3,6-7,13-14H,4-5,8-11H2,1H3/t14-/m0/s1.
What are the key properties of methyl 4-[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate?
methyl 4-[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate has a molecular weight of 367.42 g/mol, XLogP of 1.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate is sourced from PubChem (CID 9417003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).