[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate

C18H23NO7S — CID 7699545

IUPAC[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)c1OC
InChIInChI=1S/C18H23NO7S/c1-24-15-5-3-4-14(17(15)25-2)18(21)26-10-16(20)19(12-6-7-12)13-8-9-27(22,23)11-13/h3-5,12-13H,6-11H2,1-2H3/t13-/m1/s1
InChIKeyCKEKHUACXYFWLX-CYBMUJFWSA-N
MW397.45 g/mol
LogP1.04
Rot. Bonds7

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

[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate (PubChem CID 7699545) has the molecular formula C18H23NO7S and a molecular weight of 397.45 g/mol. Its IUPAC name is [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
PubChem CID7699545
Molecular FormulaC18H23NO7S
Molecular Weight397.45 g/mol
Exact Mass397.12
IUPAC Name[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)OCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)c1OC
InChIInChI=1S/C18H23NO7S/c1-24-15-5-3-4-14(17(15)25-2)18(21)26-10-16(20)19(12-6-7-12)13-8-9-27(22,23)11-13/h3-5,12-13H,6-11H2,1-2H3/t13-/m1/s1
InChIKeyCKEKHUACXYFWLX-CYBMUJFWSA-N
XLogP1.04
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7485759
[2-[[(2S)-butan-2-yl]-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7726102
[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 7701406
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-(difluoromethoxy)-3-methoxybenzoate
CID 55326230
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-bromobenzoate
CID 9412554
[2-[cyclopropyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-bromobenzoate
CID 17410716
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 51610872
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluoro-4-methoxybenzoate
CID 8837631
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate
CID 55390017
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-hydroxybenzoate
CID 7890733
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 55390074
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7696336

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate?
The IUPAC name of [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate (CID 7699545) is [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate.
What is the SMILES notation for [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate?
The canonical SMILES for [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate is COc1cccc(C(=O)OCC(=O)N(C2CC2)[C@@H]2CCS(=O)(=O)C2)c1OC.
What is the InChIKey of [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate?
The InChIKey is CKEKHUACXYFWLX-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H23NO7S/c1-24-15-5-3-4-14(17(15)25-2)18(21)26-10-16(20)19(12-6-7-12)13-8-9-27(22,23)11-13/h3-5,12-13H,6-11H2,1-2H3/t13-/m1/s1.
What are the key properties of [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate?
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate has a molecular weight of 397.45 g/mol, XLogP of 1.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate is sourced from PubChem (CID 7699545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).