[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate

C20H27NO6S — CID 7485759

IUPAC[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H27NO6S/c1-26-18-10-6-5-9-17(18)20(23)27-13-19(22)21(15-7-3-2-4-8-15)16-11-12-28(24,25)14-16/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3/t16-/m1/s1
InChIKeyCLDVCPXSTSESOU-MRXNPFEDSA-N
MW409.50 g/mol
LogP2.20
Rot. Bonds6

About [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate

[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate (PubChem CID 7485759) has the molecular formula C20H27NO6S and a molecular weight of 409.50 g/mol. Its IUPAC name is [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate.

Molecular Properties

Compound Name[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate
PubChem CID7485759
Molecular FormulaC20H27NO6S
Molecular Weight409.50 g/mol
Exact Mass409.16
IUPAC Name[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)OCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1
InChIInChI=1S/C20H27NO6S/c1-26-18-10-6-5-9-17(18)20(23)27-13-19(22)21(15-7-3-2-4-8-15)16-11-12-28(24,25)14-16/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3/t16-/m1/s1
InChIKeyCLDVCPXSTSESOU-MRXNPFEDSA-N
XLogP2.20
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.50
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

[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-hydroxybenzoate
CID 7890733
[2-[cyclopropyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2,3-dimethoxybenzoate
CID 7699545
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-fluorobenzoate
CID 7873265
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 41081158
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-methoxyanilino)pyridine-3-carboxylate
CID 55390017
[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(methylamino)benzoate
CID 55390074
[2-[cyclohexyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-benzylbenzoate
CID 41306041
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 51486198
[2-[cyclopentyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-nitrobenzoate
CID 9412155
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-methoxybenzoate
CID 16540311
[2-[cyclohexyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(butylamino)benzoate
CID 42898704

Frequently Asked Questions

What is the IUPAC name of [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate?
The IUPAC name of [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate (CID 7485759) is [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate.
What is the SMILES notation for [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate?
The canonical SMILES for [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate is COc1ccccc1C(=O)OCC(=O)N(C1CCCCC1)[C@@H]1CCS(=O)(=O)C1.
What is the InChIKey of [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate?
The InChIKey is CLDVCPXSTSESOU-MRXNPFEDSA-N. The full InChI is InChI=1S/C20H27NO6S/c1-26-18-10-6-5-9-17(18)20(23)27-13-19(22)21(15-7-3-2-4-8-15)16-11-12-28(24,25)14-16/h5-6,9-10,15-16H,2-4,7-8,11-14H2,1H3/t16-/m1/s1.
What are the key properties of [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate?
[2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate has a molecular weight of 409.50 g/mol, XLogP of 2.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[cyclohexyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-methoxybenzoate is sourced from PubChem (CID 7485759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).