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

C18H23NO6S — CID 7705996

IUPACethyl 4-[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H23NO6S/c1-2-24-18(21)13-3-7-16(8-4-13)25-11-17(20)19(14-5-6-14)15-9-10-26(22,23)12-15/h3-4,7-8,14-15H,2,5-6,9-12H2,1H3/t15-/m1/s1
InChIKeyVURRPXRUZZFCJC-OAHLLOKOSA-N
MW381.45 g/mol
LogP1.42
Rot. Bonds7

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

ethyl 4-[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate (PubChem CID 7705996) has the molecular formula C18H23NO6S and a molecular weight of 381.45 g/mol. Its IUPAC name is ethyl 4-[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
PubChem CID7705996
Molecular FormulaC18H23NO6S
Molecular Weight381.45 g/mol
Exact Mass381.12
IUPAC Nameethyl 4-[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
SMILESCCOC(=O)c1ccc(OCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H23NO6S/c1-2-24-18(21)13-3-7-16(8-4-13)25-11-17(20)19(14-5-6-14)15-9-10-26(22,23)12-15/h3-4,7-8,14-15H,2,5-6,9-12H2,1H3/t15-/m1/s1
InChIKeyVURRPXRUZZFCJC-OAHLLOKOSA-N
XLogP1.42
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 4-[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 9417003
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
CID 7704087
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-(4-acetylphenoxy)-N-cyclohexyl-N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 30824688
[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] 4-(methoxymethyl)benzoate
CID 7703996
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 7704000
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045623
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 51482736
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7702527
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-bromobenzoate
CID 42978566

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate?
The IUPAC name of ethyl 4-[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate (CID 7705996) is ethyl 4-[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate.
What is the SMILES notation for ethyl 4-[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate?
The canonical SMILES for ethyl 4-[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate is CCOC(=O)c1ccc(OCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of ethyl 4-[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate?
The InChIKey is VURRPXRUZZFCJC-OAHLLOKOSA-N. The full InChI is InChI=1S/C18H23NO6S/c1-2-24-18(21)13-3-7-16(8-4-13)25-11-17(20)19(14-5-6-14)15-9-10-26(22,23)12-15/h3-4,7-8,14-15H,2,5-6,9-12H2,1H3/t15-/m1/s1.
What are the key properties of ethyl 4-[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate?
ethyl 4-[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate has a molecular weight of 381.45 g/mol, XLogP of 1.42, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate is sourced from PubChem (CID 7705996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).