ethyl 2-[(5S)-6-[(2S)-2-methylpiperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate

C22H35N3O3 — CID 142495838

About ethyl 2-[(5S)-6-[(2S)-2-methylpiperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate

ethyl 2-[(5S)-6-[(2S)-2-methylpiperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate (PubChem CID 142495838) has the molecular formula C22H35N3O3 and a molecular weight of 389.54 g/mol. Its IUPAC name is ethyl 2-[(5S)-6-[(2S)-2-methylpiperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[(5S)-6-[(2S)-2-methylpiperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate
• PubChem CID: 142495838
• Molecular Formula: C22H35N3O3
• Molecular Weight: 389.54 g/mol
• Exact Mass: 389.27
• IUPAC Name: ethyl 2-[(5S)-6-[(2S)-2-methylpiperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate
• SMILES: CCOC(=O)N1CCC2(CC(N3CC4C(C(=O)N5CCCC[C@@H]5C)[C@H]4C3)C2)C1
• InChI: InChI=1S/C22H35N3O3/c1-3-28-21(27)23-9-7-22(14-23)10-16(11-22)24-12-17-18(13-24)19(17)20(26)25-8-5-4-6-15(25)2/h15-19H,3-14H2,1-2H3/t15-,16?,17-,18?,19?,22?/m0/s1
• InChIKey: PVLXMCPBDLEFRF-YUWFEOBPSA-N
• XLogP: 2.58
• TPSA: 53.09 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.54
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(5S)-6-[(2S)-2-methylpiperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The IUPAC name of ethyl 2-[(5S)-6-[(2S)-2-methylpiperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate (CID 142495838) is ethyl 2-[(5S)-6-[(2S)-2-methylpiperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate.

What is the SMILES notation for ethyl 2-[(5S)-6-[(2S)-2-methylpiperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The canonical SMILES for ethyl 2-[(5S)-6-[(2S)-2-methylpiperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate is CCOC(=O)N1CCC2(CC(N3CC4C(C(=O)N5CCCC[C@@H]5C)[C@H]4C3)C2)C1.

What is the InChIKey of ethyl 2-[(5S)-6-[(2S)-2-methylpiperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate?

The InChIKey is PVLXMCPBDLEFRF-YUWFEOBPSA-N. The full InChI is InChI=1S/C22H35N3O3/c1-3-28-21(27)23-9-7-22(14-23)10-16(11-22)24-12-17-18(13-24)19(17)20(26)25-8-5-4-6-15(25)2/h15-19H,3-14H2,1-2H3/t15-,16?,17-,18?,19?,22?/m0/s1.

What are the key properties of ethyl 2-[(5S)-6-[(2S)-2-methylpiperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate?

ethyl 2-[(5S)-6-[(2S)-2-methylpiperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate has a molecular weight of 389.54 g/mol, XLogP of 2.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(5S)-6-[(2S)-2-methylpiperidine-1-carbonyl]-3-azabicyclo[3.1.0]hexan-3-yl]-6-azaspiro[3.4]octane-6-carboxylate is sourced from PubChem (CID 142495838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).