ethyl 2-[4-[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

C23H40N4O3 — CID 118295145

About ethyl 2-[4-[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate

ethyl 2-[4-[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 118295145) has the molecular formula C23H40N4O3 and a molecular weight of 420.60 g/mol. Its IUPAC name is ethyl 2-[4-[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[4-[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
• PubChem CID: 118295145
• Molecular Formula: C23H40N4O3
• Molecular Weight: 420.60 g/mol
• Exact Mass: 420.31
• IUPAC Name: ethyl 2-[4-[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate
• SMILES: CCOC(=O)N1CCC2(CC(N3CCC([C@@H]4CCCN4C(=O)NC(C)C)CC3)C2)C1
• InChI: InChI=1S/C23H40N4O3/c1-4-30-22(29)26-13-9-23(16-26)14-19(15-23)25-11-7-18(8-12-25)20-6-5-10-27(20)21(28)24-17(2)3/h17-20H,4-16H2,1-3H3,(H,24,28)/t19?,20-,23?/m0/s1
• InChIKey: DUZVBDNTHYMFAY-KQVJYAISSA-N
• XLogP: 3.29
• TPSA: 65.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	420.60
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The IUPAC name of ethyl 2-[4-[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 118295145) is ethyl 2-[4-[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate.

What is the SMILES notation for ethyl 2-[4-[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The canonical SMILES for ethyl 2-[4-[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is CCOC(=O)N1CCC2(CC(N3CCC([C@@H]4CCCN4C(=O)NC(C)C)CC3)C2)C1.

What is the InChIKey of ethyl 2-[4-[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The InChIKey is DUZVBDNTHYMFAY-KQVJYAISSA-N. The full InChI is InChI=1S/C23H40N4O3/c1-4-30-22(29)26-13-9-23(16-26)14-19(15-23)25-11-7-18(8-12-25)20-6-5-10-27(20)21(28)24-17(2)3/h17-20H,4-16H2,1-3H3,(H,24,28)/t19?,20-,23?/m0/s1.

What are the key properties of ethyl 2-[4-[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate?

ethyl 2-[4-[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 420.60 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[(2S)-1-(propan-2-ylcarbamoyl)pyrrolidin-2-yl]piperidin-1-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 118295145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).