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

C27H34F4N4O5 — CID 59575606

IUPACtert-butyl N-[(1S)-2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxo-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)N1C[C@@H](F)C[C@H]1C(N)=O)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H34F4N4O5/c1-26(2,3)40-25(39)33-21(24(38)34-13-17(28)12-20(34)22(32)36)15-10-18-8-9-19(11-15)35(18)23(37)14-4-6-16(7-5-14)27(29,30)31/h4-7,15,17-21H,8-13H2,1-3H3,(H2,32,36)(H,33,39)/t15?,17-,18?,19?,20-,21-/m0/s1
InChIKeyWXESRLIOCUDTRP-XEJRXHABSA-N
MW570.58 g/mol
LogP3.41
Rot. Bonds5

About tert-butyl N-[(1S)-2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-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,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate (PubChem CID 59575606) has the molecular formula C27H34F4N4O5 and a molecular weight of 570.58 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-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,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate
PubChem CID59575606
Molecular FormulaC27H34F4N4O5
Molecular Weight570.58 g/mol
Exact Mass570.25
IUPAC Nametert-butyl N-[(1S)-2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxo-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)N1C[C@@H](F)C[C@H]1C(N)=O)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H34F4N4O5/c1-26(2,3)40-25(39)33-21(24(38)34-13-17(28)12-20(34)22(32)36)15-10-18-8-9-19(11-15)35(18)23(37)14-4-6-16(7-5-14)27(29,30)31/h4-7,15,17-21H,8-13H2,1-3H3,(H2,32,36)(H,33,39)/t15?,17-,18?,19?,20-,21-/m0/s1
InChIKeyWXESRLIOCUDTRP-XEJRXHABSA-N
XLogP3.41
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.58
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-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,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate (CID 59575606) is tert-butyl N-[(1S)-2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-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,4S)-2-carbamoyl-4-fluoropyrrolidin-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,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxo-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)N1C[C@@H](F)C[C@H]1C(N)=O)C1CC2CCC(C1)N2C(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of tert-butyl N-[(1S)-2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate?
The InChIKey is WXESRLIOCUDTRP-XEJRXHABSA-N. The full InChI is InChI=1S/C27H34F4N4O5/c1-26(2,3)40-25(39)33-21(24(38)34-13-17(28)12-20(34)22(32)36)15-10-18-8-9-19(11-15)35(18)23(37)14-4-6-16(7-5-14)27(29,30)31/h4-7,15,17-21H,8-13H2,1-3H3,(H2,32,36)(H,33,39)/t15?,17-,18?,19?,20-,21-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(2S,4S)-2-carbamoyl-4-fluoropyrrolidin-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,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate has a molecular weight of 570.58 g/mol, XLogP of 3.41, 5 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,4S)-2-carbamoyl-4-fluoropyrrolidin-1-yl]-2-oxo-1-[8-[4-(trifluoromethyl)benzoyl]-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate is sourced from PubChem (CID 59575606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).