[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate

C19H26N2O5S — CID 55390074

IUPAC[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)N(C1CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N2O5S/c1-20-17-9-5-4-8-16(17)19(23)26-12-18(22)21(14-6-2-3-7-14)15-10-11-27(24,25)13-15/h4-5,8-9,14-15,20H,2-3,6-7,10-13H2,1H3
InChIKeyCYVXCVRPSITUQV-UHFFFAOYSA-N
MW394.49 g/mol
LogP1.84
Rot. Bonds6

About [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate

[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate (PubChem CID 55390074) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate.

Molecular Properties

Compound Name[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
PubChem CID55390074
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
SMILESCNc1ccccc1C(=O)OCC(=O)N(C1CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C19H26N2O5S/c1-20-17-9-5-4-8-16(17)19(23)26-12-18(22)21(14-6-2-3-7-14)15-10-11-27(24,25)13-15/h4-5,8-9,14-15,20H,2-3,6-7,10-13H2,1H3
InChIKeyCYVXCVRPSITUQV-UHFFFAOYSA-N
XLogP1.84
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
CID 42898704
[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-(2-methoxyanilino)pyridine-3-carboxylate
CID 55390017
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate
CID 7485759
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 7873265
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-ethoxybenzoate
CID 51610872
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-benzylbenzoate
CID 41306041
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 9412155
[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-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
CID 25437503
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7664099

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate?
The IUPAC name of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate (CID 55390074) is [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate.
What is the SMILES notation for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate?
The canonical SMILES for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate is CNc1ccccc1C(=O)OCC(=O)N(C1CCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate?
The InChIKey is CYVXCVRPSITUQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S/c1-20-17-9-5-4-8-16(17)19(23)26-12-18(22)21(14-6-2-3-7-14)15-10-11-27(24,25)13-15/h4-5,8-9,14-15,20H,2-3,6-7,10-13H2,1H3.
What are the key properties of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate?
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate has a molecular weight of 394.49 g/mol, XLogP of 1.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate is sourced from PubChem (CID 55390074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).