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

C26H34FN7O4 — CID 59575649

IUPACtert-butyl N-[(1S)-1-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nn[nH]n1)C1CC2CCC(C1)N2C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H34FN7O4/c1-26(2,3)38-25(37)28-21(24(36)33-12-4-5-20(33)22-29-31-32-30-22)16-13-18-10-11-19(14-16)34(18)23(35)15-6-8-17(27)9-7-15/h6-9,16,18-21H,4-5,10-14H2,1-3H3,(H,28,37)(H,29,30,31,32)/t16?,18?,19?,20-,21-/m0/s1
InChIKeyBOVOLIZTISCSER-WHOXCNIKSA-N
MW527.60 g/mol
LogP2.98
Rot. Bonds5

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

tert-butyl N-[(1S)-1-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 59575649) has the molecular formula C26H34FN7O4 and a molecular weight of 527.60 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethyl]carbamate
PubChem CID59575649
Molecular FormulaC26H34FN7O4
Molecular Weight527.60 g/mol
Exact Mass527.27
IUPAC Nametert-butyl N-[(1S)-1-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nn[nH]n1)C1CC2CCC(C1)N2C(=O)c1ccc(F)cc1
InChIInChI=1S/C26H34FN7O4/c1-26(2,3)38-25(37)28-21(24(36)33-12-4-5-20(33)22-29-31-32-30-22)16-13-18-10-11-19(14-16)34(18)23(35)15-6-8-17(27)9-7-15/h6-9,16,18-21H,4-5,10-14H2,1-3H3,(H,28,37)(H,29,30,31,32)/t16?,18?,19?,20-,21-/m0/s1
InChIKeyBOVOLIZTISCSER-WHOXCNIKSA-N
XLogP2.98
TPSA133.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethyl]carbamate (CID 59575649) is tert-butyl N-[(1S)-1-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-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(F)cc1.
What is the InChIKey of tert-butyl N-[(1S)-1-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethyl]carbamate?
The InChIKey is BOVOLIZTISCSER-WHOXCNIKSA-N. The full InChI is InChI=1S/C26H34FN7O4/c1-26(2,3)38-25(37)28-21(24(36)33-12-4-5-20(33)22-29-31-32-30-22)16-13-18-10-11-19(14-16)34(18)23(35)15-6-8-17(27)9-7-15/h6-9,16,18-21H,4-5,10-14H2,1-3H3,(H,28,37)(H,29,30,31,32)/t16?,18?,19?,20-,21-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 527.60 g/mol, XLogP of 2.98, 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)-1-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-2-oxo-2-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 59575649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).