ethyl (2R)-1-[(1S)-1-phenylethyl]-2-prop-2-enylazetidine-2-carboxylate

C17H23NO2 — CID 102306235

IUPACethyl (2R)-1-[(1S)-1-phenylethyl]-2-prop-2-enylazetidine-2-carboxylate
SMILESC=CC[C@]1(C(=O)OCC)CCN1[C@@H](C)c1ccccc1
InChIInChI=1S/C17H23NO2/c1-4-11-17(16(19)20-5-2)12-13-18(17)14(3)15-9-7-6-8-10-15/h4,6-10,14H,1,5,11-13H2,2-3H3/t14-,17+/m0/s1
InChIKeyGVTDHIFXYIQATH-WMLDXEAASA-N
MW273.38 g/mol
LogP3.33
Rot. Bonds6

About ethyl (2R)-1-[(1S)-1-phenylethyl]-2-prop-2-enylazetidine-2-carboxylate

ethyl (2R)-1-[(1S)-1-phenylethyl]-2-prop-2-enylazetidine-2-carboxylate (PubChem CID 102306235) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is ethyl (2R)-1-[(1S)-1-phenylethyl]-2-prop-2-enylazetidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-1-[(1S)-1-phenylethyl]-2-prop-2-enylazetidine-2-carboxylate
PubChem CID102306235
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Nameethyl (2R)-1-[(1S)-1-phenylethyl]-2-prop-2-enylazetidine-2-carboxylate
SMILESC=CC[C@]1(C(=O)OCC)CCN1[C@@H](C)c1ccccc1
InChIInChI=1S/C17H23NO2/c1-4-11-17(16(19)20-5-2)12-13-18(17)14(3)15-9-7-6-8-10-15/h4,6-10,14H,1,5,11-13H2,2-3H3/t14-,17+/m0/s1
InChIKeyGVTDHIFXYIQATH-WMLDXEAASA-N
XLogP3.33
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-1-[(1S)-1-phenylethyl]-2-prop-2-enylazetidine-2-carboxylate?
The IUPAC name of ethyl (2R)-1-[(1S)-1-phenylethyl]-2-prop-2-enylazetidine-2-carboxylate (CID 102306235) is ethyl (2R)-1-[(1S)-1-phenylethyl]-2-prop-2-enylazetidine-2-carboxylate.
What is the SMILES notation for ethyl (2R)-1-[(1S)-1-phenylethyl]-2-prop-2-enylazetidine-2-carboxylate?
The canonical SMILES for ethyl (2R)-1-[(1S)-1-phenylethyl]-2-prop-2-enylazetidine-2-carboxylate is C=CC[C@]1(C(=O)OCC)CCN1[C@@H](C)c1ccccc1.
What is the InChIKey of ethyl (2R)-1-[(1S)-1-phenylethyl]-2-prop-2-enylazetidine-2-carboxylate?
The InChIKey is GVTDHIFXYIQATH-WMLDXEAASA-N. The full InChI is InChI=1S/C17H23NO2/c1-4-11-17(16(19)20-5-2)12-13-18(17)14(3)15-9-7-6-8-10-15/h4,6-10,14H,1,5,11-13H2,2-3H3/t14-,17+/m0/s1.
What are the key properties of ethyl (2R)-1-[(1S)-1-phenylethyl]-2-prop-2-enylazetidine-2-carboxylate?
ethyl (2R)-1-[(1S)-1-phenylethyl]-2-prop-2-enylazetidine-2-carboxylate has a molecular weight of 273.38 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-1-[(1S)-1-phenylethyl]-2-prop-2-enylazetidine-2-carboxylate is sourced from PubChem (CID 102306235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).