[2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

C25H31NO4S — CID 46794321

IUPAC[2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCSc1ccc(C(=O)COC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H31NO4S/c1-31-20-6-4-19(5-7-20)22(27)15-30-23(28)21-3-2-8-26(21)24(29)25-12-16-9-17(13-25)11-18(10-16)14-25/h4-7,16-18,21H,2-3,8-15H2,1H3
InChIKeyDKZHSDUAJGRSLL-UHFFFAOYSA-N
MW441.59 g/mol
LogP4.34
Rot. Bonds6

About [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate

[2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 46794321) has the molecular formula C25H31NO4S and a molecular weight of 441.59 g/mol. Its IUPAC name is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
PubChem CID46794321
Molecular FormulaC25H31NO4S
Molecular Weight441.59 g/mol
Exact Mass441.20
IUPAC Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate
SMILESCSc1ccc(C(=O)COC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C25H31NO4S/c1-31-20-6-4-19(5-7-20)22(27)15-30-23(28)21-3-2-8-26(21)24(29)25-12-16-9-17(13-25)11-18(10-16)14-25/h4-7,16-18,21H,2-3,8-15H2,1H3
InChIKeyDKZHSDUAJGRSLL-UHFFFAOYSA-N
XLogP4.34
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.59
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate (CID 46794321) is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is CSc1ccc(C(=O)COC(=O)C2CCCN2C(=O)C23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is DKZHSDUAJGRSLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO4S/c1-31-20-6-4-19(5-7-20)22(27)15-30-23(28)21-3-2-8-26(21)24(29)25-12-16-9-17(13-25)11-18(10-16)14-25/h4-7,16-18,21H,2-3,8-15H2,1H3.
What are the key properties of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate?
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 441.59 g/mol, XLogP of 4.34, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 1-(adamantane-1-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 46794321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).