tert-butyl (6S)-8-[2-[2-chloro-4-(2,2-difluorocyclopropyl)anilino]-2-oxoethyl]-11-(3,6-dihydro-2H-pyran-4-yl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-1'-carboxylate

C34H39ClF2N6O5 — CID 177162442

About tert-butyl (6S)-8-[2-[2-chloro-4-(2,2-difluorocyclopropyl)anilino]-2-oxoethyl]-11-(3,6-dihydro-2H-pyran-4-yl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-1'-carboxylate

tert-butyl (6S)-8-[2-[2-chloro-4-(2,2-difluorocyclopropyl)anilino]-2-oxoethyl]-11-(3,6-dihydro-2H-pyran-4-yl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-1'-carboxylate (PubChem CID 177162442) has the molecular formula C34H39ClF2N6O5 and a molecular weight of 685.17 g/mol. Its IUPAC name is tert-butyl (6S)-8-[2-[2-chloro-4-(2,2-difluorocyclopropyl)anilino]-2-oxoethyl]-11-(3,6-dihydro-2H-pyran-4-yl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-1'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (6S)-8-[2-[2-chloro-4-(2,2-difluorocyclopropyl)anilino]-2-oxoethyl]-11-(3,6-dihydro-2H-pyran-4-yl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-1'-carboxylate
• PubChem CID: 177162442
• Molecular Formula: C34H39ClF2N6O5
• Molecular Weight: 685.17 g/mol
• Exact Mass: 684.26
• IUPAC Name: tert-butyl (6S)-8-[2-[2-chloro-4-(2,2-difluorocyclopropyl)anilino]-2-oxoethyl]-11-(3,6-dihydro-2H-pyran-4-yl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-1'-carboxylate
• SMILES: C[C@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2c1n(CC(=O)Nc1ccc(C3CC3(F)F)cc1Cl)c1nc(C3=CCOCC3)nn1c2=O
• InChI: InChI=1S/C34H39ClF2N6O5/c1-19-16-33(9-11-41(12-10-33)31(46)48-32(2,3)4)26-27(19)42(30-39-28(40-43(30)29(26)45)20-7-13-47-14-8-20)18-25(44)38-24-6-5-21(15-23(24)35)22-17-34(22,36)37/h5-7,15,19,22H,8-14,16-18H2,1-4H3,(H,38,44)/t19-,22?/m0/s1
• InChIKey: UPNQNUJGJDSFGJ-YDNXMHBPSA-N
• XLogP: 5.89
• TPSA: 120.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.17
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-8-[2-[2-chloro-4-(2,2-difluorocyclopropyl)anilino]-2-oxoethyl]-11-(3,6-dihydro-2H-pyran-4-yl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-1'-carboxylate?

The IUPAC name of tert-butyl (6S)-8-[2-[2-chloro-4-(2,2-difluorocyclopropyl)anilino]-2-oxoethyl]-11-(3,6-dihydro-2H-pyran-4-yl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-1'-carboxylate (CID 177162442) is tert-butyl (6S)-8-[2-[2-chloro-4-(2,2-difluorocyclopropyl)anilino]-2-oxoethyl]-11-(3,6-dihydro-2H-pyran-4-yl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-1'-carboxylate.

What is the SMILES notation for tert-butyl (6S)-8-[2-[2-chloro-4-(2,2-difluorocyclopropyl)anilino]-2-oxoethyl]-11-(3,6-dihydro-2H-pyran-4-yl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-1'-carboxylate?

The canonical SMILES for tert-butyl (6S)-8-[2-[2-chloro-4-(2,2-difluorocyclopropyl)anilino]-2-oxoethyl]-11-(3,6-dihydro-2H-pyran-4-yl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-1'-carboxylate is C[C@H]1CC2(CCN(C(=O)OC(C)(C)C)CC2)c2c1n(CC(=O)Nc1ccc(C3CC3(F)F)cc1Cl)c1nc(C3=CCOCC3)nn1c2=O.

What is the InChIKey of tert-butyl (6S)-8-[2-[2-chloro-4-(2,2-difluorocyclopropyl)anilino]-2-oxoethyl]-11-(3,6-dihydro-2H-pyran-4-yl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-1'-carboxylate?

The InChIKey is UPNQNUJGJDSFGJ-YDNXMHBPSA-N. The full InChI is InChI=1S/C34H39ClF2N6O5/c1-19-16-33(9-11-41(12-10-33)31(46)48-32(2,3)4)26-27(19)42(30-39-28(40-43(30)29(26)45)20-7-13-47-14-8-20)18-25(44)38-24-6-5-21(15-23(24)35)22-17-34(22,36)37/h5-7,15,19,22H,8-14,16-18H2,1-4H3,(H,38,44)/t19-,22?/m0/s1.

What are the key properties of tert-butyl (6S)-8-[2-[2-chloro-4-(2,2-difluorocyclopropyl)anilino]-2-oxoethyl]-11-(3,6-dihydro-2H-pyran-4-yl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-1'-carboxylate?

tert-butyl (6S)-8-[2-[2-chloro-4-(2,2-difluorocyclopropyl)anilino]-2-oxoethyl]-11-(3,6-dihydro-2H-pyran-4-yl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-1'-carboxylate has a molecular weight of 685.17 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6S)-8-[2-[2-chloro-4-(2,2-difluorocyclopropyl)anilino]-2-oxoethyl]-11-(3,6-dihydro-2H-pyran-4-yl)-6-methyl-2-oxospiro[1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),9,11-triene-4,4'-piperidine]-1'-carboxylate is sourced from PubChem (CID 177162442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).