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

C15H21NO2 — CID 11107674

IUPACmethyl 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate
SMILESC=CCCN(CC(=O)OC)[C@H](C)c1ccccc1
InChIInChI=1S/C15H21NO2/c1-4-5-11-16(12-15(17)18-3)13(2)14-9-7-6-8-10-14/h4,6-10,13H,1,5,11-12H2,2-3H3/t13-/m1/s1
InChIKeyOUCHLRSQZVZAOB-CYBMUJFWSA-N
MW247.34 g/mol
LogP2.80
Rot. Bonds7

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

methyl 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate (PubChem CID 11107674) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate
PubChem CID11107674
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate
SMILESC=CCCN(CC(=O)OC)[C@H](C)c1ccccc1
InChIInChI=1S/C15H21NO2/c1-4-5-11-16(12-15(17)18-3)13(2)14-9-7-6-8-10-14/h4,6-10,13H,1,5,11-12H2,2-3H3/t13-/m1/s1
InChIKeyOUCHLRSQZVZAOB-CYBMUJFWSA-N
XLogP2.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.80
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 methyl 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate?
The IUPAC name of methyl 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate (CID 11107674) is methyl 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate.
What is the SMILES notation for methyl 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate?
The canonical SMILES for methyl 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate is C=CCCN(CC(=O)OC)[C@H](C)c1ccccc1.
What is the InChIKey of methyl 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate?
The InChIKey is OUCHLRSQZVZAOB-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-5-11-16(12-15(17)18-3)13(2)14-9-7-6-8-10-14/h4,6-10,13H,1,5,11-12H2,2-3H3/t13-/m1/s1.
What are the key properties of methyl 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate?
methyl 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate has a molecular weight of 247.34 g/mol, XLogP of 2.80, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[but-3-enyl-[(1R)-1-phenylethyl]amino]acetate is sourced from PubChem (CID 11107674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).