[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate

C25H34N2O4S2 — CID 40834845

About [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate

[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate (PubChem CID 40834845) has the molecular formula C25H34N2O4S2 and a molecular weight of 490.69 g/mol. Its IUPAC name is [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate.

Molecular Properties

• Compound Name: [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
• PubChem CID: 40834845
• Molecular Formula: C25H34N2O4S2
• Molecular Weight: 490.69 g/mol
• Exact Mass: 490.20
• IUPAC Name: [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate
• SMILES: C[C@@H](OC(=O)C1C[C@H]2CCC[C@@H](C1)C21SCCS1)C(=O)Nc1ccc(N2CCOCC2)cc1
• InChI: InChI=1S/C25H34N2O4S2/c1-17(23(28)26-21-5-7-22(8-6-21)27-9-11-30-12-10-27)31-24(29)18-15-19-3-2-4-20(16-18)25(19)32-13-14-33-25/h5-8,17-20H,2-4,9-16H2,1H3,(H,26,28)/t17-,18?,19-,20+/m1/s1
• InChIKey: LEVXIWLXXVGEIW-XUBOLADHSA-N
• XLogP: 4.40
• TPSA: 67.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.69
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate?

The IUPAC name of [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate (CID 40834845) is [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate.

What is the SMILES notation for [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate?

The canonical SMILES for [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate is C[C@@H](OC(=O)C1C[C@H]2CCC[C@@H](C1)C21SCCS1)C(=O)Nc1ccc(N2CCOCC2)cc1.

What is the InChIKey of [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate?

The InChIKey is LEVXIWLXXVGEIW-XUBOLADHSA-N. The full InChI is InChI=1S/C25H34N2O4S2/c1-17(23(28)26-21-5-7-22(8-6-21)27-9-11-30-12-10-27)31-24(29)18-15-19-3-2-4-20(16-18)25(19)32-13-14-33-25/h5-8,17-20H,2-4,9-16H2,1H3,(H,26,28)/t17-,18?,19-,20+/m1/s1.

What are the key properties of [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate?

[(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate has a molecular weight of 490.69 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-1-(4-morpholin-4-ylanilino)-1-oxopropan-2-yl] (1'R,5'S)-spiro[1,3-dithiolane-2,9'-bicyclo[3.3.1]nonane]-3'-carboxylate is sourced from PubChem (CID 40834845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).