methyl 5-[(3S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C22H31N3O6 — CID 93057999

About methyl 5-[(3S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

methyl 5-[(3S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 93057999) has the molecular formula C22H31N3O6 and a molecular weight of 433.51 g/mol. Its IUPAC name is methyl 5-[(3S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(3S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• PubChem CID: 93057999
• Molecular Formula: C22H31N3O6
• Molecular Weight: 433.51 g/mol
• Exact Mass: 433.22
• IUPAC Name: methyl 5-[(3S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
• SMILES: COC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@H](C(=O)N3CCC4(CC3)OCCO4)C2)c1C
• InChI: InChI=1S/C22H31N3O6/c1-14-17(21(28)29-3)15(2)23-18(14)20(27)25-8-4-5-16(13-25)19(26)24-9-6-22(7-10-24)30-11-12-31-22/h16,23H,4-13H2,1-3H3/t16-/m0/s1
• InChIKey: KMPWJCRZRPYAOS-INIZCTEOSA-N
• XLogP: 1.64
• TPSA: 101.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.51
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(3S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The IUPAC name of methyl 5-[(3S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 93057999) is methyl 5-[(3S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

What is the SMILES notation for methyl 5-[(3S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The canonical SMILES for methyl 5-[(3S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)N2CCC[C@H](C(=O)N3CCC4(CC3)OCCO4)C2)c1C.

What is the InChIKey of methyl 5-[(3S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

The InChIKey is KMPWJCRZRPYAOS-INIZCTEOSA-N. The full InChI is InChI=1S/C22H31N3O6/c1-14-17(21(28)29-3)15(2)23-18(14)20(27)25-8-4-5-16(13-25)19(26)24-9-6-22(7-10-24)30-11-12-31-22/h16,23H,4-13H2,1-3H3/t16-/m0/s1.

What are the key properties of methyl 5-[(3S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?

methyl 5-[(3S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 433.51 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(3S)-3-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 93057999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).