tert-butyl N-[(1S)-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate

C27H34F3N7O4 — CID 68768621

IUPACtert-butyl N-[(1S)-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nn[nH]n1)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H34F3N7O4/c1-26(2,3)41-25(40)31-21(24(39)36-12-4-5-20(36)22-32-34-35-33-22)16-13-18-10-11-19(14-16)37(18)23(38)15-6-8-17(9-7-15)27(28,29)30/h6-9,16,18-21H,4-5,10-14H2,1-3H3,(H,31,40)(H,32,33,34,35)/t16?,18?,19?,20-,21-/m0/s1
InChIKeyWRBJIVMGTCFMOD-WHOXCNIKSA-N
MW577.61 g/mol
LogP3.86
Rot. Bonds5

About tert-butyl N-[(1S)-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate

tert-butyl N-[(1S)-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate (PubChem CID 68768621) has the molecular formula C27H34F3N7O4 and a molecular weight of 577.61 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate
PubChem CID68768621
Molecular FormulaC27H34F3N7O4
Molecular Weight577.61 g/mol
Exact Mass577.26
IUPAC Nametert-butyl N-[(1S)-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nn[nH]n1)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H34F3N7O4/c1-26(2,3)41-25(40)31-21(24(39)36-12-4-5-20(36)22-32-34-35-33-22)16-13-18-10-11-19(14-16)37(18)23(38)15-6-8-17(9-7-15)27(28,29)30/h6-9,16,18-21H,4-5,10-14H2,1-3H3,(H,31,40)(H,32,33,34,35)/t16?,18?,19?,20-,21-/m0/s1
InChIKeyWRBJIVMGTCFMOD-WHOXCNIKSA-N
XLogP3.86
TPSA133.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.61
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate (CID 68768621) is tert-butyl N-[(1S)-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nn[nH]n1)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(1S)-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate?
The InChIKey is WRBJIVMGTCFMOD-WHOXCNIKSA-N. The full InChI is InChI=1S/C27H34F3N7O4/c1-26(2,3)41-25(40)31-21(24(39)36-12-4-5-20(36)22-32-34-35-33-22)16-13-18-10-11-19(14-16)37(18)23(38)15-6-8-17(9-7-15)27(28,29)30/h6-9,16,18-21H,4-5,10-14H2,1-3H3,(H,31,40)(H,32,33,34,35)/t16?,18?,19?,20-,21-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate?
tert-butyl N-[(1S)-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate has a molecular weight of 577.61 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate is sourced from PubChem (CID 68768621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).