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

C20H27NO6S — CID 7704087

IUPAC[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)OCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H27NO6S/c1-14(2)11-26-18-7-3-15(4-8-18)20(23)27-12-19(22)21(16-5-6-16)17-9-10-28(24,25)13-17/h3-4,7-8,14,16-17H,5-6,9-13H2,1-2H3/t17-/m1/s1
InChIKeyGPLAJWITUKNPOA-QGZVFWFLSA-N
MW409.50 g/mol
LogP2.06
Rot. Bonds8

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

[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate (PubChem CID 7704087) has the molecular formula C20H27NO6S and a molecular weight of 409.50 g/mol. Its IUPAC name is [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
PubChem CID7704087
Molecular FormulaC20H27NO6S
Molecular Weight409.50 g/mol
Exact Mass409.16
IUPAC Name[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate
SMILESCC(C)COc1ccc(C(=O)OCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C20H27NO6S/c1-14(2)11-26-18-7-3-15(4-8-18)20(23)27-12-19(22)21(16-5-6-16)17-9-10-28(24,25)13-17/h3-4,7-8,14,16-17H,5-6,9-13H2,1-2H3/t17-/m1/s1
InChIKeyGPLAJWITUKNPOA-QGZVFWFLSA-N
XLogP2.06
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

ethyl 4-[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 7705996
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-aminobenzoate
CID 9045647
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-(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-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-bromobenzoate
CID 42978566
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-fluorobenzoate
CID 7478334
[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 9416033
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-acetamidobenzoate
CID 9416038
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 43031852

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate?
The IUPAC name of [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate (CID 7704087) is [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate is CC(C)COc1ccc(C(=O)OCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate?
The InChIKey is GPLAJWITUKNPOA-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H27NO6S/c1-14(2)11-26-18-7-3-15(4-8-18)20(23)27-12-19(22)21(16-5-6-16)17-9-10-28(24,25)13-17/h3-4,7-8,14,16-17H,5-6,9-13H2,1-2H3/t17-/m1/s1.
What are the key properties of [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate?
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate has a molecular weight of 409.50 g/mol, XLogP of 2.06, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 7704087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).