methyl 1-[2-[2-(4-fluorophenyl)-2-adamantyl]acetyl]aziridine-2-carboxylate

C22H26FNO3 — CID 24945562

IUPACmethyl 1-[2-[2-(4-fluorophenyl)-2-adamantyl]acetyl]aziridine-2-carboxylate
SMILESCOC(=O)C1CN1C(=O)CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H26FNO3/c1-27-21(26)19-12-24(19)20(25)11-22(15-2-4-18(23)5-3-15)16-7-13-6-14(9-16)10-17(22)8-13/h2-5,13-14,16-17,19H,6-12H2,1H3
InChIKeyHZCWCJZSNSPWLH-UHFFFAOYSA-N
MW371.45 g/mol
LogP3.29
Rot. Bonds4

About methyl 1-[2-[2-(4-fluorophenyl)-2-adamantyl]acetyl]aziridine-2-carboxylate

methyl 1-[2-[2-(4-fluorophenyl)-2-adamantyl]acetyl]aziridine-2-carboxylate (PubChem CID 24945562) has the molecular formula C22H26FNO3 and a molecular weight of 371.45 g/mol. Its IUPAC name is methyl 1-[2-[2-(4-fluorophenyl)-2-adamantyl]acetyl]aziridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-[2-(4-fluorophenyl)-2-adamantyl]acetyl]aziridine-2-carboxylate
PubChem CID24945562
Molecular FormulaC22H26FNO3
Molecular Weight371.45 g/mol
Exact Mass371.19
IUPAC Namemethyl 1-[2-[2-(4-fluorophenyl)-2-adamantyl]acetyl]aziridine-2-carboxylate
SMILESCOC(=O)C1CN1C(=O)CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3
InChIInChI=1S/C22H26FNO3/c1-27-21(26)19-12-24(19)20(25)11-22(15-2-4-18(23)5-3-15)16-7-13-6-14(9-16)10-17(22)8-13/h2-5,13-14,16-17,19H,6-12H2,1H3
InChIKeyHZCWCJZSNSPWLH-UHFFFAOYSA-N
XLogP3.29
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-[6-(4-fluorophenyl)-2-oxatricyclo[3.3.1.13,7]decan-6-yl]-1-(3-methoxyazetidin-1-yl)ethanone
CID 118370549
2-[5-fluoro-2-(4-fluorophenyl)-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 59337218
2-[2-(4-fluorophenyl)-5-hydroxy-2-adamantyl]-1-(3-hydroxyazetidin-1-yl)ethanone
CID 24945724
2-[2-(4-fluorophenyl)-5-methoxy-2-adamantyl]-1-(3-phenoxyazetidin-1-yl)ethanone
CID 59337332
1-[2-(4-methylphenyl)-2-adamantyl]propan-2-one
CID 22609679
2-[(2R,4S)-2-(4-fluorophenyl)-4-hydroxy-4-methyl-2-adamantyl]acetic acid
CID 59337004
[1-[2-[9-(4-fluorophenyl)-3-hydroxy-9-bicyclo[3.3.1]nonanyl]acetyl]azetidin-3-yl] N-methylcarbamate
CID 59336971
2-[6-acetyl-2-(4-fluorophenyl)-2-adamantyl]acetic acid
CID 59337200
methyl 1-[1-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidine-2-carboxylate
CID 43423447
2-[5-bromo-2-(4-fluorophenyl)-2-adamantyl]acetic acid
CID 24945322
N-[(4-fluorophenyl)methyl]-N'-[(2-methoxy-2-adamantyl)methyl]oxamide
CID 72719772
N'-[amino(methyl)amino]-1-[2-[2-(4-fluorophenyl)-6-hydroxy-2-adamantyl]acetyl]azetidine-3-carboximidamide
CID 118370587

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[2-(4-fluorophenyl)-2-adamantyl]acetyl]aziridine-2-carboxylate?
The IUPAC name of methyl 1-[2-[2-(4-fluorophenyl)-2-adamantyl]acetyl]aziridine-2-carboxylate (CID 24945562) is methyl 1-[2-[2-(4-fluorophenyl)-2-adamantyl]acetyl]aziridine-2-carboxylate.
What is the SMILES notation for methyl 1-[2-[2-(4-fluorophenyl)-2-adamantyl]acetyl]aziridine-2-carboxylate?
The canonical SMILES for methyl 1-[2-[2-(4-fluorophenyl)-2-adamantyl]acetyl]aziridine-2-carboxylate is COC(=O)C1CN1C(=O)CC1(c2ccc(F)cc2)C2CC3CC(C2)CC1C3.
What is the InChIKey of methyl 1-[2-[2-(4-fluorophenyl)-2-adamantyl]acetyl]aziridine-2-carboxylate?
The InChIKey is HZCWCJZSNSPWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FNO3/c1-27-21(26)19-12-24(19)20(25)11-22(15-2-4-18(23)5-3-15)16-7-13-6-14(9-16)10-17(22)8-13/h2-5,13-14,16-17,19H,6-12H2,1H3.
What are the key properties of methyl 1-[2-[2-(4-fluorophenyl)-2-adamantyl]acetyl]aziridine-2-carboxylate?
methyl 1-[2-[2-(4-fluorophenyl)-2-adamantyl]acetyl]aziridine-2-carboxylate has a molecular weight of 371.45 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-[2-(4-fluorophenyl)-2-adamantyl]acetyl]aziridine-2-carboxylate is sourced from PubChem (CID 24945562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).