[(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate

C17H25NO2 — CID 166072024

IUPAC[(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate
SMILESCC(C)C(CN1CCC1)C(=O)O[C@@H](C)c1ccccc1
InChIInChI=1S/C17H25NO2/c1-13(2)16(12-18-10-7-11-18)17(19)20-14(3)15-8-5-4-6-9-15/h4-6,8-9,13-14,16H,7,10-12H2,1-3H3/t14-,16?/m0/s1
InChIKeyAJWXNEPPIQQHHA-LBAUFKAWSA-N
MW275.39 g/mol
LogP3.27
Rot. Bonds6

About [(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate

[(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate (PubChem CID 166072024) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate
PubChem CID166072024
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name[(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate
SMILESCC(C)C(CN1CCC1)C(=O)O[C@@H](C)c1ccccc1
InChIInChI=1S/C17H25NO2/c1-13(2)16(12-18-10-7-11-18)17(19)20-14(3)15-8-5-4-6-9-15/h4-6,8-9,13-14,16H,7,10-12H2,1-3H3/t14-,16?/m0/s1
InChIKeyAJWXNEPPIQQHHA-LBAUFKAWSA-N
XLogP3.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate with MolForge

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

Launch Full Analysis

Related Compounds

[(1S)-1-phenylethyl] (2R)-2-(azetidin-1-ylmethyl)butanoate
CID 161018203
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
methyl 3-methyl-2-(pyrrolidin-1-ylmethyl)butanoate
CID 117242456
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
methyl 3-methyl-2-(piperidin-1-ylmethyl)butanoate
CID 117242458
[2-[4-(2-acetyloxy-2-phenylethyl)piperazin-1-yl]-1-phenylethyl] acetate
CID 22297806
[2-(azepan-1-yl)-1-phenylethyl] acetate
CID 3115187
1-phenylethyl 3-amino-2-hydroxypropanoate
CID 66164983
[(1R)-1-phenylethyl] 2-aminobutanoate
CID 175076698
[(1S)-1-phenylethyl] 2-aminoacetate
CID 92978574
[(1S)-1-phenylethyl] 2-methyl-3-oxobutanoate
CID 11746142
1-phenylethyl 2-amino-4-methylpentanoate
CID 61277659

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate?
The IUPAC name of [(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate (CID 166072024) is [(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate.
What is the SMILES notation for [(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate?
The canonical SMILES for [(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate is CC(C)C(CN1CCC1)C(=O)O[C@@H](C)c1ccccc1.
What is the InChIKey of [(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate?
The InChIKey is AJWXNEPPIQQHHA-LBAUFKAWSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13(2)16(12-18-10-7-11-18)17(19)20-14(3)15-8-5-4-6-9-15/h4-6,8-9,13-14,16H,7,10-12H2,1-3H3/t14-,16?/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate?
[(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate has a molecular weight of 275.39 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate is sourced from PubChem (CID 166072024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).