[(1S)-1-phenylethyl] (2R)-2-(azetidin-1-ylmethyl)butanoate

C16H23NO2 — CID 161018203

IUPAC[(1S)-1-phenylethyl] (2R)-2-(azetidin-1-ylmethyl)butanoate
SMILESCC[C@H](CN1CCC1)C(=O)O[C@@H](C)c1ccccc1
InChIInChI=1S/C16H23NO2/c1-3-14(12-17-10-7-11-17)16(18)19-13(2)15-8-5-4-6-9-15/h4-6,8-9,13-14H,3,7,10-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyTXZUYWJLDWVJSN-UONOGXRCSA-N
MW261.37 g/mol
LogP3.02
Rot. Bonds6

About [(1S)-1-phenylethyl] (2R)-2-(azetidin-1-ylmethyl)butanoate

[(1S)-1-phenylethyl] (2R)-2-(azetidin-1-ylmethyl)butanoate (PubChem CID 161018203) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is [(1S)-1-phenylethyl] (2R)-2-(azetidin-1-ylmethyl)butanoate.

Molecular Properties

Compound Name[(1S)-1-phenylethyl] (2R)-2-(azetidin-1-ylmethyl)butanoate
PubChem CID161018203
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name[(1S)-1-phenylethyl] (2R)-2-(azetidin-1-ylmethyl)butanoate
SMILESCC[C@H](CN1CCC1)C(=O)O[C@@H](C)c1ccccc1
InChIInChI=1S/C16H23NO2/c1-3-14(12-17-10-7-11-17)16(18)19-13(2)15-8-5-4-6-9-15/h4-6,8-9,13-14H,3,7,10-12H2,1-2H3/t13-,14+/m0/s1
InChIKeyTXZUYWJLDWVJSN-UONOGXRCSA-N
XLogP3.02
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S)-1-phenylethyl] (2S)-2-(azetidin-1-ylmethyl)-3-methylbutanoate
CID 166072024
[(1R)-1-phenylethyl] 2-aminobutanoate
CID 175076698
1-phenylethyl 2-butyloctanoate
CID 129279140
1-phenylethyl (2S)-2-aminopropanoate
CID 61279668
[(1R)-1-phenylethyl] 2,2-diphenylacetate
CID 11001611
1-phenylpropyl 2-phenylpropanoate
CID 174489936
ethanol;1-phenylethyl propanoate
CID 175279617
[2-(azepan-1-yl)-1-phenylethyl] acetate
CID 3115187
1-phenylethyl 3-amino-2-hydroxypropanoate
CID 66164983
[(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] (2R)-2-(azetidin-1-ylmethyl)butanoate?
The IUPAC name of [(1S)-1-phenylethyl] (2R)-2-(azetidin-1-ylmethyl)butanoate (CID 161018203) is [(1S)-1-phenylethyl] (2R)-2-(azetidin-1-ylmethyl)butanoate.
What is the SMILES notation for [(1S)-1-phenylethyl] (2R)-2-(azetidin-1-ylmethyl)butanoate?
The canonical SMILES for [(1S)-1-phenylethyl] (2R)-2-(azetidin-1-ylmethyl)butanoate is CC[C@H](CN1CCC1)C(=O)O[C@@H](C)c1ccccc1.
What is the InChIKey of [(1S)-1-phenylethyl] (2R)-2-(azetidin-1-ylmethyl)butanoate?
The InChIKey is TXZUYWJLDWVJSN-UONOGXRCSA-N. The full InChI is InChI=1S/C16H23NO2/c1-3-14(12-17-10-7-11-17)16(18)19-13(2)15-8-5-4-6-9-15/h4-6,8-9,13-14H,3,7,10-12H2,1-2H3/t13-,14+/m0/s1.
What are the key properties of [(1S)-1-phenylethyl] (2R)-2-(azetidin-1-ylmethyl)butanoate?
[(1S)-1-phenylethyl] (2R)-2-(azetidin-1-ylmethyl)butanoate has a molecular weight of 261.37 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-phenylethyl] (2R)-2-(azetidin-1-ylmethyl)butanoate is sourced from PubChem (CID 161018203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).