N-[(2S)-4-(4-fluorophenyl)butan-2-yl]-2-[(1R,5S)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]acetamide

C22H29FN2O3 — CID 51591751

IUPACN-[(2S)-4-(4-fluorophenyl)butan-2-yl]-2-[(1R,5S)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]acetamide
SMILESC[C@@H](CCc1ccc(F)cc1)NC(=O)CN1C(=O)[C@H]2CC[C@@](C)(C1=O)C2(C)C
InChIInChI=1S/C22H29FN2O3/c1-14(5-6-15-7-9-16(23)10-8-15)24-18(26)13-25-19(27)17-11-12-22(4,20(25)28)21(17,2)3/h7-10,14,17H,5-6,11-13H2,1-4H3,(H,24,26)/t14-,17+,22-/m0/s1
InChIKeyXFGWTBBNORNWMX-ORHBMQHOSA-N
MW388.48 g/mol
LogP3.07
Rot. Bonds6

About N-[(2S)-4-(4-fluorophenyl)butan-2-yl]-2-[(1R,5S)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]acetamide

N-[(2S)-4-(4-fluorophenyl)butan-2-yl]-2-[(1R,5S)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]acetamide (PubChem CID 51591751) has the molecular formula C22H29FN2O3 and a molecular weight of 388.48 g/mol. Its IUPAC name is N-[(2S)-4-(4-fluorophenyl)butan-2-yl]-2-[(1R,5S)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2S)-4-(4-fluorophenyl)butan-2-yl]-2-[(1R,5S)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]acetamide
PubChem CID51591751
Molecular FormulaC22H29FN2O3
Molecular Weight388.48 g/mol
Exact Mass388.22
IUPAC NameN-[(2S)-4-(4-fluorophenyl)butan-2-yl]-2-[(1R,5S)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]acetamide
SMILESC[C@@H](CCc1ccc(F)cc1)NC(=O)CN1C(=O)[C@H]2CC[C@@](C)(C1=O)C2(C)C
InChIInChI=1S/C22H29FN2O3/c1-14(5-6-15-7-9-16(23)10-8-15)24-18(26)13-25-19(27)17-11-12-22(4,20(25)28)21(17,2)3/h7-10,14,17H,5-6,11-13H2,1-4H3,(H,24,26)/t14-,17+,22-/m0/s1
InChIKeyXFGWTBBNORNWMX-ORHBMQHOSA-N
XLogP3.07
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.48
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(2S)-4-(4-fluorophenyl)butan-2-yl]-2-[(1R,5S)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]acetamide 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 N-[(2S)-4-(4-fluorophenyl)butan-2-yl]-2-[(1R,5S)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]acetamide?
The IUPAC name of N-[(2S)-4-(4-fluorophenyl)butan-2-yl]-2-[(1R,5S)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]acetamide (CID 51591751) is N-[(2S)-4-(4-fluorophenyl)butan-2-yl]-2-[(1R,5S)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]acetamide.
What is the SMILES notation for N-[(2S)-4-(4-fluorophenyl)butan-2-yl]-2-[(1R,5S)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]acetamide?
The canonical SMILES for N-[(2S)-4-(4-fluorophenyl)butan-2-yl]-2-[(1R,5S)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]acetamide is C[C@@H](CCc1ccc(F)cc1)NC(=O)CN1C(=O)[C@H]2CC[C@@](C)(C1=O)C2(C)C.
What is the InChIKey of N-[(2S)-4-(4-fluorophenyl)butan-2-yl]-2-[(1R,5S)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]acetamide?
The InChIKey is XFGWTBBNORNWMX-ORHBMQHOSA-N. The full InChI is InChI=1S/C22H29FN2O3/c1-14(5-6-15-7-9-16(23)10-8-15)24-18(26)13-25-19(27)17-11-12-22(4,20(25)28)21(17,2)3/h7-10,14,17H,5-6,11-13H2,1-4H3,(H,24,26)/t14-,17+,22-/m0/s1.
What are the key properties of N-[(2S)-4-(4-fluorophenyl)butan-2-yl]-2-[(1R,5S)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]acetamide?
N-[(2S)-4-(4-fluorophenyl)butan-2-yl]-2-[(1R,5S)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]acetamide has a molecular weight of 388.48 g/mol, XLogP of 3.07, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-4-(4-fluorophenyl)butan-2-yl]-2-[(1R,5S)-1,8,8-trimethyl-2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl]acetamide is sourced from PubChem (CID 51591751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).