[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)adamantane-1-carboxylate

C24H31NO5S — CID 5139504

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)adamantane-1-carboxylate
SMILESCc1ccc(C23CC4CC(CC(C(=O)OCC(=O)NC5CCS(=O)(=O)C5)(C4)C2)C3)cc1
InChIInChI=1S/C24H31NO5S/c1-16-2-4-19(5-3-16)23-9-17-8-18(10-23)12-24(11-17,15-23)22(27)30-13-21(26)25-20-6-7-31(28,29)14-20/h2-5,17-18,20H,6-15H2,1H3,(H,25,26)
InChIKeyLLVPELUQPWSWSV-UHFFFAOYSA-N
MW445.58 g/mol
LogP2.68
Rot. Bonds5

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)adamantane-1-carboxylate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)adamantane-1-carboxylate (PubChem CID 5139504) has the molecular formula C24H31NO5S and a molecular weight of 445.58 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)adamantane-1-carboxylate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)adamantane-1-carboxylate
PubChem CID5139504
Molecular FormulaC24H31NO5S
Molecular Weight445.58 g/mol
Exact Mass445.19
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)adamantane-1-carboxylate
SMILESCc1ccc(C23CC4CC(CC(C(=O)OCC(=O)NC5CCS(=O)(=O)C5)(C4)C2)C3)cc1
InChIInChI=1S/C24H31NO5S/c1-16-2-4-19(5-3-16)23-9-17-8-18(10-23)12-24(11-17,15-23)22(27)30-13-21(26)25-20-6-7-31(28,29)14-20/h2-5,17-18,20H,6-15H2,1H3,(H,25,26)
InChIKeyLLVPELUQPWSWSV-UHFFFAOYSA-N
XLogP2.68
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.58
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)adamantane-1-carboxylate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)adamantane-1-carboxylate (CID 5139504) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)adamantane-1-carboxylate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)adamantane-1-carboxylate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)adamantane-1-carboxylate is Cc1ccc(C23CC4CC(CC(C(=O)OCC(=O)NC5CCS(=O)(=O)C5)(C4)C2)C3)cc1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)adamantane-1-carboxylate?
The InChIKey is LLVPELUQPWSWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO5S/c1-16-2-4-19(5-3-16)23-9-17-8-18(10-23)12-24(11-17,15-23)22(27)30-13-21(26)25-20-6-7-31(28,29)14-20/h2-5,17-18,20H,6-15H2,1H3,(H,25,26).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)adamantane-1-carboxylate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)adamantane-1-carboxylate has a molecular weight of 445.58 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methylphenyl)adamantane-1-carboxylate is sourced from PubChem (CID 5139504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).