4'-[(2S)-2-aminobutanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

C21H31N3O4 — CID 133072252

About 4'-[(2S)-2-aminobutanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one

4'-[(2S)-2-aminobutanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (PubChem CID 133072252) has the molecular formula C21H31N3O4 and a molecular weight of 389.50 g/mol. Its IUPAC name is 4'-[(2S)-2-aminobutanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.

Molecular Properties

• Compound Name: 4'-[(2S)-2-aminobutanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• PubChem CID: 133072252
• Molecular Formula: C21H31N3O4
• Molecular Weight: 389.50 g/mol
• Exact Mass: 389.23
• IUPAC Name: 4'-[(2S)-2-aminobutanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one
• SMILES: CC[C@H](N)C(=O)N1CCOC2(CCCCc3ccccc3OCCNC2=O)C1
• InChI: InChI=1S/C21H31N3O4/c1-2-17(22)19(25)24-12-14-28-21(15-24)10-6-5-8-16-7-3-4-9-18(16)27-13-11-23-20(21)26/h3-4,7,9,17H,2,5-6,8,10-15,22H2,1H3,(H,23,26)/t17-,21?/m0/s1
• InChIKey: GYOKKTJYOJDAIY-PBVYKCSPSA-N
• XLogP: 1.24
• TPSA: 93.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	389.50
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4'-[(2S)-2-aminobutanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

The IUPAC name of 4'-[(2S)-2-aminobutanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one (CID 133072252) is 4'-[(2S)-2-aminobutanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one.

What is the SMILES notation for 4'-[(2S)-2-aminobutanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

The canonical SMILES for 4'-[(2S)-2-aminobutanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is CC[C@H](N)C(=O)N1CCOC2(CCCCc3ccccc3OCCNC2=O)C1.

What is the InChIKey of 4'-[(2S)-2-aminobutanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

The InChIKey is GYOKKTJYOJDAIY-PBVYKCSPSA-N. The full InChI is InChI=1S/C21H31N3O4/c1-2-17(22)19(25)24-12-14-28-21(15-24)10-6-5-8-16-7-3-4-9-18(16)27-13-11-23-20(21)26/h3-4,7,9,17H,2,5-6,8,10-15,22H2,1H3,(H,23,26)/t17-,21?/m0/s1.

What are the key properties of 4'-[(2S)-2-aminobutanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one?

4'-[(2S)-2-aminobutanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one has a molecular weight of 389.50 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4'-[(2S)-2-aminobutanoyl]spiro[2-oxa-5-azabicyclo[10.4.0]hexadeca-1(16),12,14-triene-7,2'-morpholine]-6-one is sourced from PubChem (CID 133072252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).