3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanoic acid

C16H23NO3 — CID 63707876

IUPAC3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanoic acid
SMILESCN(CC1CCCOC1)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-17(10-13-6-5-9-20-12-13)11-15(16(18)19)14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,18,19)
InChIKeyOBIZMUVXHCLBOE-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.21
Rot. Bonds6

About 3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanoic acid

3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanoic acid (PubChem CID 63707876) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanoic acid
PubChem CID63707876
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanoic acid
SMILESCN(CC1CCCOC1)CC(C(=O)O)c1ccccc1
InChIInChI=1S/C16H23NO3/c1-17(10-13-6-5-9-20-12-13)11-15(16(18)19)14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,18,19)
InChIKeyOBIZMUVXHCLBOE-UHFFFAOYSA-N
XLogP2.21
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanehydrazide
CID 64567514
3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanenitrile
CID 64538378
3-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-2-phenylpropanoic acid
CID 63275293
2-[methyl(oxan-3-ylmethyl)amino]-2-phenylacetohydrazide
CID 63707200
methyl 3-[cyclobutylmethyl(methyl)amino]-2-phenylpropanoate
CID 64567717
4-[methyl(oxan-3-ylmethyl)amino]-1-phenylbutan-1-one
CID 63712078
1-(4-ethylphenyl)-2-[methyl(oxan-3-ylmethyl)amino]ethanol
CID 63713345
3-amino-N,2-dimethyl-N-(oxan-3-ylmethyl)-3-phenylpropanamide
CID 80551191
N-methyl-N-(oxan-3-ylmethyl)-1-phenylethane-1,2-diamine
CID 63726928
3-[methyl(oxan-3-ylmethyl)amino]-2-(propylamino)propanoic acid
CID 63711612
methyl 3-[cyclopropylmethyl(methyl)amino]-2-phenylpropanoate
CID 64566456
3-[cyclopentyl(methyl)amino]-2-phenylpropanoic acid
CID 55146888

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanoic acid (CID 63707876) is 3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanoic acid is CN(CC1CCCOC1)CC(C(=O)O)c1ccccc1.
What is the InChIKey of 3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanoic acid?
The InChIKey is OBIZMUVXHCLBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-17(10-13-6-5-9-20-12-13)11-15(16(18)19)14-7-3-2-4-8-14/h2-4,7-8,13,15H,5-6,9-12H2,1H3,(H,18,19).
What are the key properties of 3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanoic acid?
3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanoic acid has a molecular weight of 277.36 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(oxan-3-ylmethyl)amino]-2-phenylpropanoic acid is sourced from PubChem (CID 63707876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).