tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylbenzonitrile;methyl 4-methylbenzoate;4-methylspiro[chromene-2,4'-piperidine]

C69H81F3N4O12S — CID 161152478

About tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylbenzonitrile;methyl 4-methylbenzoate;4-methylspiro[chromene-2,4'-piperidine]

tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylbenzonitrile;methyl 4-methylbenzoate;4-methylspiro[chromene-2,4'-piperidine] (PubChem CID 161152478) has the molecular formula C69H81F3N4O12S and a molecular weight of 1247.48 g/mol. Its IUPAC name is tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylbenzonitrile;methyl 4-methylbenzoate;4-methylspiro[chromene-2,4'-piperidine].

Molecular Properties

• Compound Name: tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylbenzonitrile;methyl 4-methylbenzoate;4-methylspiro[chromene-2,4'-piperidine]
• PubChem CID: 161152478
• Molecular Formula: C69H81F3N4O12S
• Molecular Weight: 1247.48 g/mol
• Exact Mass: 1246.55
• IUPAC Name: tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylbenzonitrile;methyl 4-methylbenzoate;4-methylspiro[chromene-2,4'-piperidine]
• SMILES: CC(C)(C)OC(=O)N1CCC2(C=C(OS(=O)(=O)C(F)(F)F)c3ccccc3O2)CC1.CC1=CC2(CCN(C(=O)OC(C)(C)C)CC2)Oc2ccccc21.CC1=CC2(CCNCC2)Oc2ccccc21.COC(=O)c1ccc(C)cc1.Cc1ccc(C#N)cc1
• InChI: InChI=1S/C19H22F3NO6S.C19H25NO3.C14H17NO.C9H10O2.C8H7N/c1-17(2,3)28-16(24)23-10-8-18(9-11-23)12-15(29-30(25,26)19(20,21)22)13-6-4-5-7-14(13)27-18;1-14-13-19(22-16-8-6-5-7-15(14)16)9-11-20(12-10-19)17(21)23-18(2,3)4;1-11-10-14(6-8-15-9-7-14)16-13-5-3-2-4-12(11)13;1-7-3-5-8(6-4-7)9(10)11-2;1-7-2-4-8(6-9)5-3-7/h4-7,12H,8-11H2,1-3H3;5-8,13H,9-12H2,1-4H3;2-5,10,15H,6-9H2,1H3;3-6H,1-2H3;2-5H,1H3
• InChIKey: UOWCOPGGVOAXTA-UHFFFAOYSA-N
• XLogP: 14.56
• TPSA: 192.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 3
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1247.48
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylbenzonitrile;methyl 4-methylbenzoate;4-methylspiro[chromene-2,4'-piperidine]?

The IUPAC name of tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylbenzonitrile;methyl 4-methylbenzoate;4-methylspiro[chromene-2,4'-piperidine] (CID 161152478) is tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylbenzonitrile;methyl 4-methylbenzoate;4-methylspiro[chromene-2,4'-piperidine].

What is the SMILES notation for tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylbenzonitrile;methyl 4-methylbenzoate;4-methylspiro[chromene-2,4'-piperidine]?

The canonical SMILES for tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylbenzonitrile;methyl 4-methylbenzoate;4-methylspiro[chromene-2,4'-piperidine] is CC(C)(C)OC(=O)N1CCC2(C=C(OS(=O)(=O)C(F)(F)F)c3ccccc3O2)CC1.CC1=CC2(CCN(C(=O)OC(C)(C)C)CC2)Oc2ccccc21.CC1=CC2(CCNCC2)Oc2ccccc21.COC(=O)c1ccc(C)cc1.Cc1ccc(C#N)cc1.

What is the InChIKey of tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylbenzonitrile;methyl 4-methylbenzoate;4-methylspiro[chromene-2,4'-piperidine]?

The InChIKey is UOWCOPGGVOAXTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22F3NO6S.C19H25NO3.C14H17NO.C9H10O2.C8H7N/c1-17(2,3)28-16(24)23-10-8-18(9-11-23)12-15(29-30(25,26)19(20,21)22)13-6-4-5-7-14(13)27-18;1-14-13-19(22-16-8-6-5-7-15(14)16)9-11-20(12-10-19)17(21)23-18(2,3)4;1-11-10-14(6-8-15-9-7-14)16-13-5-3-2-4-12(11)13;1-7-3-5-8(6-4-7)9(10)11-2;1-7-2-4-8(6-9)5-3-7/h4-7,12H,8-11H2,1-3H3;5-8,13H,9-12H2,1-4H3;2-5,10,15H,6-9H2,1H3;3-6H,1-2H3;2-5H,1H3.

What are the key properties of tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylbenzonitrile;methyl 4-methylbenzoate;4-methylspiro[chromene-2,4'-piperidine]?

tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylbenzonitrile;methyl 4-methylbenzoate;4-methylspiro[chromene-2,4'-piperidine] has a molecular weight of 1247.48 g/mol, XLogP of 14.56, 3 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-methylspiro[chromene-2,4'-piperidine]-1'-carboxylate;tert-butyl 4-(trifluoromethylsulfonyloxy)spiro[chromene-2,4'-piperidine]-1'-carboxylate;4-methylbenzonitrile;methyl 4-methylbenzoate;4-methylspiro[chromene-2,4'-piperidine] is sourced from PubChem (CID 161152478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).