ethyl 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate

C16H23NO2 — CID 11161306

IUPACethyl 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate
SMILESC=CCCN(CC(=O)OCC)[C@H](C)c1ccccc1
InChIInChI=1S/C16H23NO2/c1-4-6-12-17(13-16(18)19-5-2)14(3)15-10-8-7-9-11-15/h4,7-11,14H,1,5-6,12-13H2,2-3H3/t14-/m1/s1
InChIKeyOTALHMXQJQFWHP-CQSZACIVSA-N
MW261.37 g/mol
LogP3.19
Rot. Bonds8

About ethyl 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate

ethyl 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate (PubChem CID 11161306) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is ethyl 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate
PubChem CID11161306
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nameethyl 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate
SMILESC=CCCN(CC(=O)OCC)[C@H](C)c1ccccc1
InChIInChI=1S/C16H23NO2/c1-4-6-12-17(13-16(18)19-5-2)14(3)15-10-8-7-9-11-15/h4,7-11,14H,1,5-6,12-13H2,2-3H3/t14-/m1/s1
InChIKeyOTALHMXQJQFWHP-CQSZACIVSA-N
XLogP3.19
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.19
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 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate?
The IUPAC name of ethyl 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate (CID 11161306) is ethyl 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate?
The canonical SMILES for ethyl 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate is C=CCCN(CC(=O)OCC)[C@H](C)c1ccccc1.
What is the InChIKey of ethyl 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate?
The InChIKey is OTALHMXQJQFWHP-CQSZACIVSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-6-12-17(13-16(18)19-5-2)14(3)15-10-8-7-9-11-15/h4,7-11,14H,1,5-6,12-13H2,2-3H3/t14-/m1/s1.
What are the key properties of ethyl 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate?
ethyl 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate has a molecular weight of 261.37 g/mol, XLogP of 3.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate is sourced from PubChem (CID 11161306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).