methyl 3-[2-(oxolan-2-yl)ethylamino]-2-phenylpropanoate

C16H23NO3 — CID 64567904

IUPACmethyl 3-[2-(oxolan-2-yl)ethylamino]-2-phenylpropanoate
SMILESCOC(=O)C(CNCCC1CCCO1)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-19-16(18)15(13-6-3-2-4-7-13)12-17-10-9-14-8-5-11-20-14/h2-4,6-7,14-15,17H,5,8-12H2,1H3
InChIKeyKMUQASJIMRRAMK-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.10
Rot. Bonds7

About methyl 3-[2-(oxolan-2-yl)ethylamino]-2-phenylpropanoate

methyl 3-[2-(oxolan-2-yl)ethylamino]-2-phenylpropanoate (PubChem CID 64567904) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is methyl 3-[2-(oxolan-2-yl)ethylamino]-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl 3-[2-(oxolan-2-yl)ethylamino]-2-phenylpropanoate
PubChem CID64567904
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Namemethyl 3-[2-(oxolan-2-yl)ethylamino]-2-phenylpropanoate
SMILESCOC(=O)C(CNCCC1CCCO1)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-19-16(18)15(13-6-3-2-4-7-13)12-17-10-9-14-8-5-11-20-14/h2-4,6-7,14-15,17H,5,8-12H2,1H3
InChIKeyKMUQASJIMRRAMK-UHFFFAOYSA-N
XLogP2.10
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[2-(oxolan-2-yl)ethyl]-2-phenylpropanamide
CID 62878363
methyl 3-[2-[cyclopropyl(methyl)amino]ethylamino]-2-phenylpropanoate
CID 64559421
2-[3-(oxolan-2-yl)propylamino]-1-phenylethanol
CID 65164044
methyl 4-[[2-(oxolan-2-yl)ethylamino]methyl]benzoate
CID 60767010
1-amino-5-(oxolan-2-yl)-2-phenylpentan-3-one
CID 116567022
methyl 2-phenyl-3-(2-pyrrolidin-1-ylethylamino)propanoate
CID 64561155
2-methoxy-N-[2-(oxolan-2-yl)ethyl]-1-phenylethanamine
CID 102977996
3-[[2-(oxolan-2-yl)acetyl]amino]-2-phenylpropanoic acid
CID 65157429
(1S)-N-[2-(oxolan-2-yl)ethyl]-1-phenylethanamine
CID 65163698
methyl 3-[2-(dimethylamino)ethylamino]-2-phenylpropanoate
CID 64565637
1-N-[2-(oxolan-2-yl)ethyl]-4-phenylbutane-1,2-diamine
CID 114929660
methyl 3-(4-methoxybutylamino)-2-phenylpropanoate
CID 64560952

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(oxolan-2-yl)ethylamino]-2-phenylpropanoate?
The IUPAC name of methyl 3-[2-(oxolan-2-yl)ethylamino]-2-phenylpropanoate (CID 64567904) is methyl 3-[2-(oxolan-2-yl)ethylamino]-2-phenylpropanoate.
What is the SMILES notation for methyl 3-[2-(oxolan-2-yl)ethylamino]-2-phenylpropanoate?
The canonical SMILES for methyl 3-[2-(oxolan-2-yl)ethylamino]-2-phenylpropanoate is COC(=O)C(CNCCC1CCCO1)c1ccccc1.
What is the InChIKey of methyl 3-[2-(oxolan-2-yl)ethylamino]-2-phenylpropanoate?
The InChIKey is KMUQASJIMRRAMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-19-16(18)15(13-6-3-2-4-7-13)12-17-10-9-14-8-5-11-20-14/h2-4,6-7,14-15,17H,5,8-12H2,1H3.
What are the key properties of methyl 3-[2-(oxolan-2-yl)ethylamino]-2-phenylpropanoate?
methyl 3-[2-(oxolan-2-yl)ethylamino]-2-phenylpropanoate has a molecular weight of 277.36 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(oxolan-2-yl)ethylamino]-2-phenylpropanoate is sourced from PubChem (CID 64567904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).