(2S)-2-amino-2-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethanone

C21H26FN7O2 — CID 59575600

IUPAC(2S)-2-amino-2-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESN[C@H](C(=O)N1CCC[C@H]1c1nn[nH]n1)C1CC2CCC(C1)N2C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H26FN7O2/c22-14-5-3-12(4-6-14)20(30)29-15-7-8-16(29)11-13(10-15)18(23)21(31)28-9-1-2-17(28)19-24-26-27-25-19/h3-6,13,15-18H,1-2,7-11,23H2,(H,24,25,26,27)/t13?,15?,16?,17-,18-/m0/s1
InChIKeyQJCQRCBMVNGLKA-NFOXXYIBSA-N
MW427.48 g/mol
LogP1.41
Rot. Bonds4

About (2S)-2-amino-2-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethanone

(2S)-2-amino-2-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethanone (PubChem CID 59575600) has the molecular formula C21H26FN7O2 and a molecular weight of 427.48 g/mol. Its IUPAC name is (2S)-2-amino-2-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name(2S)-2-amino-2-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethanone
PubChem CID59575600
Molecular FormulaC21H26FN7O2
Molecular Weight427.48 g/mol
Exact Mass427.21
IUPAC Name(2S)-2-amino-2-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethanone
SMILESN[C@H](C(=O)N1CCC[C@H]1c1nn[nH]n1)C1CC2CCC(C1)N2C(=O)c1ccc(F)cc1
InChIInChI=1S/C21H26FN7O2/c22-14-5-3-12(4-6-14)20(30)29-15-7-8-16(29)11-13(10-15)18(23)21(31)28-9-1-2-17(28)19-24-26-27-25-19/h3-6,13,15-18H,1-2,7-11,23H2,(H,24,25,26,27)/t13?,15?,16?,17-,18-/m0/s1
InChIKeyQJCQRCBMVNGLKA-NFOXXYIBSA-N
XLogP1.41
TPSA121.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-amino-2-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethanone?
The IUPAC name of (2S)-2-amino-2-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethanone (CID 59575600) is (2S)-2-amino-2-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for (2S)-2-amino-2-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for (2S)-2-amino-2-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethanone is N[C@H](C(=O)N1CCC[C@H]1c1nn[nH]n1)C1CC2CCC(C1)N2C(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-amino-2-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethanone?
The InChIKey is QJCQRCBMVNGLKA-NFOXXYIBSA-N. The full InChI is InChI=1S/C21H26FN7O2/c22-14-5-3-12(4-6-14)20(30)29-15-7-8-16(29)11-13(10-15)18(23)21(31)28-9-1-2-17(28)19-24-26-27-25-19/h3-6,13,15-18H,1-2,7-11,23H2,(H,24,25,26,27)/t13?,15?,16?,17-,18-/m0/s1.
What are the key properties of (2S)-2-amino-2-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethanone?
(2S)-2-amino-2-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethanone has a molecular weight of 427.48 g/mol, XLogP of 1.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-[8-(4-fluorobenzoyl)-8-azabicyclo[3.2.1]octan-3-yl]-1-[(2S)-2-(2H-tetrazol-5-yl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 59575600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).