[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate

C21H28N2O7S — CID 55943703

About [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate

[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 55943703) has the molecular formula C21H28N2O7S and a molecular weight of 452.53 g/mol. Its IUPAC name is [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
• PubChem CID: 55943703
• Molecular Formula: C21H28N2O7S
• Molecular Weight: 452.53 g/mol
• Exact Mass: 452.16
• IUPAC Name: [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
• SMILES: O=C(OCC(=O)N(C1CCCC1)C1CCS(=O)(=O)C1)[C@@H]1CCCN1C(=O)c1ccco1
• InChI: InChI=1S/C21H28N2O7S/c24-19(23(15-5-1-2-6-15)16-9-12-31(27,28)14-16)13-30-21(26)17-7-3-10-22(17)20(25)18-8-4-11-29-18/h4,8,11,15-17H,1-3,5-7,9-10,12-14H2/t16?,17-/m0/s1
• InChIKey: GHJRKHRESFGYBS-DJNXLDHESA-N
• XLogP: 1.39
• TPSA: 114.20 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.53
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?

The IUPAC name of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate (CID 55943703) is [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate.

What is the SMILES notation for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?

The canonical SMILES for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate is O=C(OCC(=O)N(C1CCCC1)C1CCS(=O)(=O)C1)[C@@H]1CCCN1C(=O)c1ccco1.

What is the InChIKey of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?

The InChIKey is GHJRKHRESFGYBS-DJNXLDHESA-N. The full InChI is InChI=1S/C21H28N2O7S/c24-19(23(15-5-1-2-6-15)16-9-12-31(27,28)14-16)13-30-21(26)17-7-3-10-22(17)20(25)18-8-4-11-29-18/h4,8,11,15-17H,1-3,5-7,9-10,12-14H2/t16?,17-/m0/s1.

What are the key properties of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate?

[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 452.53 g/mol, XLogP of 1.39, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (2S)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 55943703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).