[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate

C21H29N3O5S — CID 25437503

About [2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate

[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate (PubChem CID 25437503) has the molecular formula C21H29N3O5S and a molecular weight of 435.55 g/mol. Its IUPAC name is [2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate.

Molecular Properties

• Compound Name: [2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
• PubChem CID: 25437503
• Molecular Formula: C21H29N3O5S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.18
• IUPAC Name: [2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate
• SMILES: O=C(OCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1)c1cccnc1N1CCCC1
• InChI: InChI=1S/C21H29N3O5S/c25-19(24(16-6-1-2-7-16)17-9-13-30(27,28)15-17)14-29-21(26)18-8-5-10-22-20(18)23-11-3-4-12-23/h5,8,10,16-17H,1-4,6-7,9,11-15H2/t17-/m1/s1
• InChIKey: CEEJDVSCHQPHLT-QGZVFWFLSA-N
• XLogP: 1.80
• TPSA: 96.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	1.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate?

The IUPAC name of [2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate (CID 25437503) is [2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate.

What is the SMILES notation for [2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate?

The canonical SMILES for [2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate is O=C(OCC(=O)N(C1CCCC1)[C@@H]1CCS(=O)(=O)C1)c1cccnc1N1CCCC1.

What is the InChIKey of [2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate?

The InChIKey is CEEJDVSCHQPHLT-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H29N3O5S/c25-19(24(16-6-1-2-7-16)17-9-13-30(27,28)15-17)14-29-21(26)18-8-5-10-22-20(18)23-11-3-4-12-23/h5,8,10,16-17H,1-4,6-7,9,11-15H2/t17-/m1/s1.

What are the key properties of [2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate?

[2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate has a molecular weight of 435.55 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[cyclopentyl-[(3R)-1,1-dioxothiolan-3-yl]amino]-2-oxoethyl] 2-pyrrolidin-1-ylpyridine-3-carboxylate is sourced from PubChem (CID 25437503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).