methyl 2-[3-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl]anilino]acetate

C20H29N3O4 — CID 165421124

About methyl 2-[3-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl]anilino]acetate

methyl 2-[3-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl]anilino]acetate (PubChem CID 165421124) has the molecular formula C20H29N3O4 and a molecular weight of 375.47 g/mol. Its IUPAC name is methyl 2-[3-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl]anilino]acetate.

Molecular Properties

• Compound Name: methyl 2-[3-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl]anilino]acetate
• PubChem CID: 165421124
• Molecular Formula: C20H29N3O4
• Molecular Weight: 375.47 g/mol
• Exact Mass: 375.22
• IUPAC Name: methyl 2-[3-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl]anilino]acetate
• SMILES: COC(=O)CNc1cccc(C(=O)N2CCC[C@]3(CN(C)CC[C@@H]3O)C2)c1
• InChI: InChI=1S/C20H29N3O4/c1-22-10-7-17(24)20(13-22)8-4-9-23(14-20)19(26)15-5-3-6-16(11-15)21-12-18(25)27-2/h3,5-6,11,17,21,24H,4,7-10,12-14H2,1-2H3/t17-,20-/m0/s1
• InChIKey: DVGPQAJBEPVZLU-PXNSSMCTSA-N
• XLogP: 1.19
• TPSA: 82.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	375.47
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl]anilino]acetate?

The IUPAC name of methyl 2-[3-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl]anilino]acetate (CID 165421124) is methyl 2-[3-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl]anilino]acetate.

What is the SMILES notation for methyl 2-[3-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl]anilino]acetate?

The canonical SMILES for methyl 2-[3-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl]anilino]acetate is COC(=O)CNc1cccc(C(=O)N2CCC[C@]3(CN(C)CC[C@@H]3O)C2)c1.

What is the InChIKey of methyl 2-[3-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl]anilino]acetate?

The InChIKey is DVGPQAJBEPVZLU-PXNSSMCTSA-N. The full InChI is InChI=1S/C20H29N3O4/c1-22-10-7-17(24)20(13-22)8-4-9-23(14-20)19(26)15-5-3-6-16(11-15)21-12-18(25)27-2/h3,5-6,11,17,21,24H,4,7-10,12-14H2,1-2H3/t17-,20-/m0/s1.

What are the key properties of methyl 2-[3-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl]anilino]acetate?

methyl 2-[3-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl]anilino]acetate has a molecular weight of 375.47 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[3-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecane-2-carbonyl]anilino]acetate is sourced from PubChem (CID 165421124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).