tert-butyl N-[(3-methylphenyl)methyl]carbamate;tert-butyl 3-methylpiperidine-1-carboxylate;tert-butyl 2-methylpyrrolidine-1-carboxylate;3-methyl-1H-indole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,4,5-tetramethylpyrazole;1,3,4-trimethylpyrazole

C72H107F3N8O8S — CID 159056338

About tert-butyl N-[(3-methylphenyl)methyl]carbamate;tert-butyl 3-methylpiperidine-1-carboxylate;tert-butyl 2-methylpyrrolidine-1-carboxylate;3-methyl-1H-indole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,4,5-tetramethylpyrazole;1,3,4-trimethylpyrazole

tert-butyl N-[(3-methylphenyl)methyl]carbamate;tert-butyl 3-methylpiperidine-1-carboxylate;tert-butyl 2-methylpyrrolidine-1-carboxylate;3-methyl-1H-indole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,4,5-tetramethylpyrazole;1,3,4-trimethylpyrazole (PubChem CID 159056338) has the molecular formula C72H107F3N8O8S and a molecular weight of 1301.76 g/mol. Its IUPAC name is tert-butyl N-[(3-methylphenyl)methyl]carbamate;tert-butyl 3-methylpiperidine-1-carboxylate;tert-butyl 2-methylpyrrolidine-1-carboxylate;3-methyl-1H-indole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,4,5-tetramethylpyrazole;1,3,4-trimethylpyrazole.

Molecular Properties

• Compound Name: tert-butyl N-[(3-methylphenyl)methyl]carbamate;tert-butyl 3-methylpiperidine-1-carboxylate;tert-butyl 2-methylpyrrolidine-1-carboxylate;3-methyl-1H-indole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,4,5-tetramethylpyrazole;1,3,4-trimethylpyrazole
• PubChem CID: 159056338
• Molecular Formula: C72H107F3N8O8S
• Molecular Weight: 1301.76 g/mol
• Exact Mass: 1300.79
• IUPAC Name: tert-butyl N-[(3-methylphenyl)methyl]carbamate;tert-butyl 3-methylpiperidine-1-carboxylate;tert-butyl 2-methylpyrrolidine-1-carboxylate;3-methyl-1H-indole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,4,5-tetramethylpyrazole;1,3,4-trimethylpyrazole
• SMILES: CC1CCCN(C(=O)OC(C)(C)C)C1.CC1CCCN1C(=O)OC(C)(C)C.Cc1c[nH]c2ccccc12.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(S(C)(=O)=O)cc1.Cc1cccc(CNC(=O)OC(C)(C)C)c1.Cc1cn(C)nc1C.Cc1nn(C)c(C)c1C
• InChI: InChI=1S/C13H19NO2.C11H21NO2.C10H19NO2.C9H9N.C8H7F3.C8H10O2S.C7H12N2.C6H10N2/c1-10-6-5-7-11(8-10)9-14-12(15)16-13(2,3)4;1-9-6-5-7-12(8-9)10(13)14-11(2,3)4;1-8-6-5-7-11(8)9(12)13-10(2,3)4;1-7-6-10-9-5-3-2-4-8(7)9;1-6-2-4-7(5-3-6)8(9,10)11;1-7-3-5-8(6-4-7)11(2,9)10;1-5-6(2)8-9(4)7(5)3;1-5-4-8(3)7-6(5)2/h5-8H,9H2,1-4H3,(H,14,15);9H,5-8H2,1-4H3;8H,5-7H2,1-4H3;2-6,10H,1H3;2-5H,1H3;3-6H,1-2H3;1-4H3;4H,1-3H3
• InChIKey: JXXDVNAEJMLUEU-UHFFFAOYSA-N
• XLogP: 17.35
• TPSA: 182.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1301.76
LogP ≤ 5	17.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-methylphenyl)methyl]carbamate;tert-butyl 3-methylpiperidine-1-carboxylate;tert-butyl 2-methylpyrrolidine-1-carboxylate;3-methyl-1H-indole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,4,5-tetramethylpyrazole;1,3,4-trimethylpyrazole?

The IUPAC name of tert-butyl N-[(3-methylphenyl)methyl]carbamate;tert-butyl 3-methylpiperidine-1-carboxylate;tert-butyl 2-methylpyrrolidine-1-carboxylate;3-methyl-1H-indole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,4,5-tetramethylpyrazole;1,3,4-trimethylpyrazole (CID 159056338) is tert-butyl N-[(3-methylphenyl)methyl]carbamate;tert-butyl 3-methylpiperidine-1-carboxylate;tert-butyl 2-methylpyrrolidine-1-carboxylate;3-methyl-1H-indole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,4,5-tetramethylpyrazole;1,3,4-trimethylpyrazole.

What is the SMILES notation for tert-butyl N-[(3-methylphenyl)methyl]carbamate;tert-butyl 3-methylpiperidine-1-carboxylate;tert-butyl 2-methylpyrrolidine-1-carboxylate;3-methyl-1H-indole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,4,5-tetramethylpyrazole;1,3,4-trimethylpyrazole?

The canonical SMILES for tert-butyl N-[(3-methylphenyl)methyl]carbamate;tert-butyl 3-methylpiperidine-1-carboxylate;tert-butyl 2-methylpyrrolidine-1-carboxylate;3-methyl-1H-indole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,4,5-tetramethylpyrazole;1,3,4-trimethylpyrazole is CC1CCCN(C(=O)OC(C)(C)C)C1.CC1CCCN1C(=O)OC(C)(C)C.Cc1c[nH]c2ccccc12.Cc1ccc(C(F)(F)F)cc1.Cc1ccc(S(C)(=O)=O)cc1.Cc1cccc(CNC(=O)OC(C)(C)C)c1.Cc1cn(C)nc1C.Cc1nn(C)c(C)c1C.

What is the InChIKey of tert-butyl N-[(3-methylphenyl)methyl]carbamate;tert-butyl 3-methylpiperidine-1-carboxylate;tert-butyl 2-methylpyrrolidine-1-carboxylate;3-methyl-1H-indole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,4,5-tetramethylpyrazole;1,3,4-trimethylpyrazole?

The InChIKey is JXXDVNAEJMLUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2.C11H21NO2.C10H19NO2.C9H9N.C8H7F3.C8H10O2S.C7H12N2.C6H10N2/c1-10-6-5-7-11(8-10)9-14-12(15)16-13(2,3)4;1-9-6-5-7-12(8-9)10(13)14-11(2,3)4;1-8-6-5-7-11(8)9(12)13-10(2,3)4;1-7-6-10-9-5-3-2-4-8(7)9;1-6-2-4-7(5-3-6)8(9,10)11;1-7-3-5-8(6-4-7)11(2,9)10;1-5-6(2)8-9(4)7(5)3;1-5-4-8(3)7-6(5)2/h5-8H,9H2,1-4H3,(H,14,15);9H,5-8H2,1-4H3;8H,5-7H2,1-4H3;2-6,10H,1H3;2-5H,1H3;3-6H,1-2H3;1-4H3;4H,1-3H3.

What are the key properties of tert-butyl N-[(3-methylphenyl)methyl]carbamate;tert-butyl 3-methylpiperidine-1-carboxylate;tert-butyl 2-methylpyrrolidine-1-carboxylate;3-methyl-1H-indole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,4,5-tetramethylpyrazole;1,3,4-trimethylpyrazole?

tert-butyl N-[(3-methylphenyl)methyl]carbamate;tert-butyl 3-methylpiperidine-1-carboxylate;tert-butyl 2-methylpyrrolidine-1-carboxylate;3-methyl-1H-indole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,4,5-tetramethylpyrazole;1,3,4-trimethylpyrazole has a molecular weight of 1301.76 g/mol, XLogP of 17.35, 3 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3-methylphenyl)methyl]carbamate;tert-butyl 3-methylpiperidine-1-carboxylate;tert-butyl 2-methylpyrrolidine-1-carboxylate;3-methyl-1H-indole;1-methyl-4-methylsulfonylbenzene;1-methyl-4-(trifluoromethyl)benzene;1,3,4,5-tetramethylpyrazole;1,3,4-trimethylpyrazole is sourced from PubChem (CID 159056338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).