tert-butyl N-[(1S)-2-[(2S,5R)-2-carbamoyl-5-ethenylpyrrolidin-1-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate

C29H37F3N4O5 — CID 162585760

IUPACtert-butyl N-[(1S)-2-[(2S,5R)-2-carbamoyl-5-ethenylpyrrolidin-1-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate
SMILESC=C[C@H]1CC[C@@H](C(N)=O)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H37F3N4O5/c1-5-19-12-13-22(24(33)37)36(19)26(39)23(34-27(40)41-28(2,3)4)17-14-20-10-11-21(15-17)35(20)25(38)16-6-8-18(9-7-16)29(30,31)32/h5-9,17,19-23H,1,10-15H2,2-4H3,(H2,33,37)(H,34,40)/t17?,19-,20?,21?,22-,23-/m0/s1
InChIKeyMIFDOZMEBKBICT-KQJHJUCTSA-N
MW578.63 g/mol
LogP4.01
Rot. Bonds6

About tert-butyl N-[(1S)-2-[(2S,5R)-2-carbamoyl-5-ethenylpyrrolidin-1-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate

tert-butyl N-[(1S)-2-[(2S,5R)-2-carbamoyl-5-ethenylpyrrolidin-1-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate (PubChem CID 162585760) has the molecular formula C29H37F3N4O5 and a molecular weight of 578.63 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(2S,5R)-2-carbamoyl-5-ethenylpyrrolidin-1-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(2S,5R)-2-carbamoyl-5-ethenylpyrrolidin-1-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate
PubChem CID162585760
Molecular FormulaC29H37F3N4O5
Molecular Weight578.63 g/mol
Exact Mass578.27
IUPAC Nametert-butyl N-[(1S)-2-[(2S,5R)-2-carbamoyl-5-ethenylpyrrolidin-1-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate
SMILESC=C[C@H]1CC[C@@H](C(N)=O)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C29H37F3N4O5/c1-5-19-12-13-22(24(33)37)36(19)26(39)23(34-27(40)41-28(2,3)4)17-14-20-10-11-21(15-17)35(20)25(38)16-6-8-18(9-7-16)29(30,31)32/h5-9,17,19-23H,1,10-15H2,2-4H3,(H2,33,37)(H,34,40)/t17?,19-,20?,21?,22-,23-/m0/s1
InChIKeyMIFDOZMEBKBICT-KQJHJUCTSA-N
XLogP4.01
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.63
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(2S,5R)-2-carbamoyl-5-ethenylpyrrolidin-1-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(2S,5R)-2-carbamoyl-5-ethenylpyrrolidin-1-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate (CID 162585760) is tert-butyl N-[(1S)-2-[(2S,5R)-2-carbamoyl-5-ethenylpyrrolidin-1-yl]-2-oxo-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-[(2S,5R)-2-carbamoyl-5-ethenylpyrrolidin-1-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(2S,5R)-2-carbamoyl-5-ethenylpyrrolidin-1-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate is C=C[C@H]1CC[C@@H](C(N)=O)N1C(=O)[C@@H](NC(=O)OC(C)(C)C)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(1S)-2-[(2S,5R)-2-carbamoyl-5-ethenylpyrrolidin-1-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate?
The InChIKey is MIFDOZMEBKBICT-KQJHJUCTSA-N. The full InChI is InChI=1S/C29H37F3N4O5/c1-5-19-12-13-22(24(33)37)36(19)26(39)23(34-27(40)41-28(2,3)4)17-14-20-10-11-21(15-17)35(20)25(38)16-6-8-18(9-7-16)29(30,31)32/h5-9,17,19-23H,1,10-15H2,2-4H3,(H2,33,37)(H,34,40)/t17?,19-,20?,21?,22-,23-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(2S,5R)-2-carbamoyl-5-ethenylpyrrolidin-1-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate?
tert-butyl N-[(1S)-2-[(2S,5R)-2-carbamoyl-5-ethenylpyrrolidin-1-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate has a molecular weight of 578.63 g/mol, XLogP of 4.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[(2S,5R)-2-carbamoyl-5-ethenylpyrrolidin-1-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate is sourced from PubChem (CID 162585760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).