tert-butyl N-[(1S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-[8-(2,4,5-trifluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate

C26H33F3N4O5 — CID 59575584

IUPACtert-butyl N-[(1S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-[8-(2,4,5-trifluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C1CC2CCC(C1)N2C(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C26H33F3N4O5/c1-26(2,3)38-25(37)31-21(24(36)32-8-4-5-20(32)22(30)34)13-9-14-6-7-15(10-13)33(14)23(35)16-11-18(28)19(29)12-17(16)27/h11-15,20-21H,4-10H2,1-3H3,(H2,30,34)(H,31,37)/t13?,14?,15?,20-,21-/m0/s1
InChIKeyBNHZSWQEMHEPRS-UMEPLSMOSA-N
MW538.57 g/mol
LogP2.86
Rot. Bonds5

About tert-butyl N-[(1S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-[8-(2,4,5-trifluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate

tert-butyl N-[(1S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-[8-(2,4,5-trifluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate (PubChem CID 59575584) has the molecular formula C26H33F3N4O5 and a molecular weight of 538.57 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-[8-(2,4,5-trifluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-[8-(2,4,5-trifluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate
PubChem CID59575584
Molecular FormulaC26H33F3N4O5
Molecular Weight538.57 g/mol
Exact Mass538.24
IUPAC Nametert-butyl N-[(1S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-[8-(2,4,5-trifluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C1CC2CCC(C1)N2C(=O)c1cc(F)c(F)cc1F
InChIInChI=1S/C26H33F3N4O5/c1-26(2,3)38-25(37)31-21(24(36)32-8-4-5-20(32)22(30)34)13-9-14-6-7-15(10-13)33(14)23(35)16-11-18(28)19(29)12-17(16)27/h11-15,20-21H,4-10H2,1-3H3,(H2,30,34)(H,31,37)/t13?,14?,15?,20-,21-/m0/s1
InChIKeyBNHZSWQEMHEPRS-UMEPLSMOSA-N
XLogP2.86
TPSA122.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.57
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-[8-(2,4,5-trifluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-[8-(2,4,5-trifluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate (CID 59575584) is tert-butyl N-[(1S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-[8-(2,4,5-trifluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-[8-(2,4,5-trifluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-[8-(2,4,5-trifluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1C(N)=O)C1CC2CCC(C1)N2C(=O)c1cc(F)c(F)cc1F.
What is the InChIKey of tert-butyl N-[(1S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-[8-(2,4,5-trifluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate?
The InChIKey is BNHZSWQEMHEPRS-UMEPLSMOSA-N. The full InChI is InChI=1S/C26H33F3N4O5/c1-26(2,3)38-25(37)31-21(24(36)32-8-4-5-20(32)22(30)34)13-9-14-6-7-15(10-13)33(14)23(35)16-11-18(28)19(29)12-17(16)27/h11-15,20-21H,4-10H2,1-3H3,(H2,30,34)(H,31,37)/t13?,14?,15?,20-,21-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-[8-(2,4,5-trifluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate?
tert-butyl N-[(1S)-2-[(2S)-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-[8-(2,4,5-trifluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate has a molecular weight of 538.57 g/mol, XLogP of 2.86, 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)-2-carbamoylpyrrolidin-1-yl]-2-oxo-1-[8-(2,4,5-trifluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]ethyl]carbamate is sourced from PubChem (CID 59575584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).