1-ethyl-3-methylidenepiperidine;methyl (1aR)-5-[(4-fluoro-2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate

C27H33FN2O3S — CID 144622052

About 1-ethyl-3-methylidenepiperidine;methyl (1aR)-5-[(4-fluoro-2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate

1-ethyl-3-methylidenepiperidine;methyl (1aR)-5-[(4-fluoro-2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate (PubChem CID 144622052) has the molecular formula C27H33FN2O3S and a molecular weight of 484.64 g/mol. Its IUPAC name is 1-ethyl-3-methylidenepiperidine;methyl (1aR)-5-[(4-fluoro-2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate.

Molecular Properties

• Compound Name: 1-ethyl-3-methylidenepiperidine;methyl (1aR)-5-[(4-fluoro-2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
• PubChem CID: 144622052
• Molecular Formula: C27H33FN2O3S
• Molecular Weight: 484.64 g/mol
• Exact Mass: 484.22
• IUPAC Name: 1-ethyl-3-methylidenepiperidine;methyl (1aR)-5-[(4-fluoro-2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate
• SMILES: C=C1CCCN(CC)C1.COC(=O)c1c(NSc2ccc(F)cc2C)ccc2c1OC[C@@H]1CC21
• InChI: InChI=1S/C19H18FNO3S.C8H15N/c1-10-7-12(20)3-6-16(10)25-21-15-5-4-13-14-8-11(14)9-24-18(13)17(15)19(22)23-2;1-3-9-6-4-5-8(2)7-9/h3-7,11,14,21H,8-9H2,1-2H3;2-7H2,1H3/t11-,14?;/m0./s1
• InChIKey: SYIYZIUBVRPDSW-ZWUXEHSLSA-N
• XLogP: 6.19
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.64
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methylidenepiperidine;methyl (1aR)-5-[(4-fluoro-2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?

The IUPAC name of 1-ethyl-3-methylidenepiperidine;methyl (1aR)-5-[(4-fluoro-2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate (CID 144622052) is 1-ethyl-3-methylidenepiperidine;methyl (1aR)-5-[(4-fluoro-2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate.

What is the SMILES notation for 1-ethyl-3-methylidenepiperidine;methyl (1aR)-5-[(4-fluoro-2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?

The canonical SMILES for 1-ethyl-3-methylidenepiperidine;methyl (1aR)-5-[(4-fluoro-2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate is C=C1CCCN(CC)C1.COC(=O)c1c(NSc2ccc(F)cc2C)ccc2c1OC[C@@H]1CC21.

What is the InChIKey of 1-ethyl-3-methylidenepiperidine;methyl (1aR)-5-[(4-fluoro-2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?

The InChIKey is SYIYZIUBVRPDSW-ZWUXEHSLSA-N. The full InChI is InChI=1S/C19H18FNO3S.C8H15N/c1-10-7-12(20)3-6-16(10)25-21-15-5-4-13-14-8-11(14)9-24-18(13)17(15)19(22)23-2;1-3-9-6-4-5-8(2)7-9/h3-7,11,14,21H,8-9H2,1-2H3;2-7H2,1H3/t11-,14?;/m0./s1.

What are the key properties of 1-ethyl-3-methylidenepiperidine;methyl (1aR)-5-[(4-fluoro-2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate?

1-ethyl-3-methylidenepiperidine;methyl (1aR)-5-[(4-fluoro-2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate has a molecular weight of 484.64 g/mol, XLogP of 6.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-methylidenepiperidine;methyl (1aR)-5-[(4-fluoro-2-methylphenyl)sulfanylamino]-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-4-carboxylate is sourced from PubChem (CID 144622052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).