tert-butyl 3-[methyl-[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate

C29H35F3N6O3 — CID 176625250

About tert-butyl 3-[methyl-[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl 3-[methyl-[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 176625250) has the molecular formula C29H35F3N6O3 and a molecular weight of 572.63 g/mol. Its IUPAC name is tert-butyl 3-[methyl-[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[methyl-[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 176625250
• Molecular Formula: C29H35F3N6O3
• Molecular Weight: 572.63 g/mol
• Exact Mass: 572.27
• IUPAC Name: tert-butyl 3-[methyl-[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: Cc1cc2ncc3c(n2n1)CCCN3c1ccc([C@H](N(C)C(=O)C2CCN(C(=O)OC(C)(C)C)C2)C(F)(F)F)cc1
• InChI: InChI=1S/C29H35F3N6O3/c1-18-15-24-33-16-23-22(38(24)34-18)7-6-13-37(23)21-10-8-19(9-11-21)25(29(30,31)32)35(5)26(39)20-12-14-36(17-20)27(40)41-28(2,3)4/h8-11,15-16,20,25H,6-7,12-14,17H2,1-5H3/t20?,25-/m0/s1
• InChIKey: BDDIQMGSGJZMGM-KUXBLMNESA-N
• XLogP: 5.44
• TPSA: 83.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.63
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[methyl-[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[methyl-[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate (CID 176625250) is tert-butyl 3-[methyl-[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[methyl-[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[methyl-[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate is Cc1cc2ncc3c(n2n1)CCCN3c1ccc([C@H](N(C)C(=O)C2CCN(C(=O)OC(C)(C)C)C2)C(F)(F)F)cc1.

What is the InChIKey of tert-butyl 3-[methyl-[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is BDDIQMGSGJZMGM-KUXBLMNESA-N. The full InChI is InChI=1S/C29H35F3N6O3/c1-18-15-24-33-16-23-22(38(24)34-18)7-6-13-37(23)21-10-8-19(9-11-21)25(29(30,31)32)35(5)26(39)20-12-14-36(17-20)27(40)41-28(2,3)4/h8-11,15-16,20,25H,6-7,12-14,17H2,1-5H3/t20?,25-/m0/s1.

What are the key properties of tert-butyl 3-[methyl-[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate?

tert-butyl 3-[methyl-[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 572.63 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[methyl-[(1S)-2,2,2-trifluoro-1-[4-(4-methyl-2,3,7,10-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-yl)phenyl]ethyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 176625250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).