2-[(5,5-dimethyloxolan-2-yl)methylamino]-2-phenylacetic acid

C15H21NO3 — CID 116522706

IUPAC2-[(5,5-dimethyloxolan-2-yl)methylamino]-2-phenylacetic acid
SMILESCC1(C)CCC(CNC(C(=O)O)c2ccccc2)O1
InChIInChI=1S/C15H21NO3/c1-15(2)9-8-12(19-15)10-16-13(14(17)18)11-6-4-3-5-7-11/h3-7,12-13,16H,8-10H2,1-2H3,(H,17,18)
InChIKeyWMBYHQVEDGTBLE-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.36
Rot. Bonds5

About 2-[(5,5-dimethyloxolan-2-yl)methylamino]-2-phenylacetic acid

2-[(5,5-dimethyloxolan-2-yl)methylamino]-2-phenylacetic acid (PubChem CID 116522706) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 2-[(5,5-dimethyloxolan-2-yl)methylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[(5,5-dimethyloxolan-2-yl)methylamino]-2-phenylacetic acid
PubChem CID116522706
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name2-[(5,5-dimethyloxolan-2-yl)methylamino]-2-phenylacetic acid
SMILESCC1(C)CCC(CNC(C(=O)O)c2ccccc2)O1
InChIInChI=1S/C15H21NO3/c1-15(2)9-8-12(19-15)10-16-13(14(17)18)11-6-4-3-5-7-11/h3-7,12-13,16H,8-10H2,1-2H3,(H,17,18)
InChIKeyWMBYHQVEDGTBLE-UHFFFAOYSA-N
XLogP2.36
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[(4,4-dimethylcyclohexyl)methylamino]-2-phenylacetic acid
CID 120511851
2-[(5,5-dimethyloxolan-2-yl)methylamino]-3-phenylpropan-1-ol
CID 116521447
(2S)-2-phenyl-2-[(4-propan-2-ylcyclohexyl)methylamino]acetic acid
CID 122038525
2-[(5,5-dimethyloxolan-2-yl)methylamino]propane-1,3-diol
CID 116521519
2-[(1-cyclopropylcyclopropyl)methylamino]-2-phenylacetic acid
CID 114096527
N-[(5,5-dimethyloxolan-2-yl)methyl]-2-phenylethanamine
CID 116521126
5-(3-bromo-2-phenylpropyl)-2,2-dimethyloxolane
CID 116525226
4-[(5,5-dimethyloxolan-2-yl)methylamino]benzamide
CID 116521105
(1R)-N-[(5,5-dimethyloxolan-2-yl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 104889511
2-[(5,5-dimethyloxolan-2-yl)methylsulfanyl]phenol
CID 116523197
N-[(5,5-dimethyloxolan-2-yl)methyl]-1-(5-methylfuran-2-yl)ethanamine
CID 116521281
2-[(5,5-dimethyloxolan-2-yl)methylamino]-N-ethylpropanamide
CID 116521319

Frequently Asked Questions

What is the IUPAC name of 2-[(5,5-dimethyloxolan-2-yl)methylamino]-2-phenylacetic acid?
The IUPAC name of 2-[(5,5-dimethyloxolan-2-yl)methylamino]-2-phenylacetic acid (CID 116522706) is 2-[(5,5-dimethyloxolan-2-yl)methylamino]-2-phenylacetic acid.
What is the SMILES notation for 2-[(5,5-dimethyloxolan-2-yl)methylamino]-2-phenylacetic acid?
The canonical SMILES for 2-[(5,5-dimethyloxolan-2-yl)methylamino]-2-phenylacetic acid is CC1(C)CCC(CNC(C(=O)O)c2ccccc2)O1.
What is the InChIKey of 2-[(5,5-dimethyloxolan-2-yl)methylamino]-2-phenylacetic acid?
The InChIKey is WMBYHQVEDGTBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-15(2)9-8-12(19-15)10-16-13(14(17)18)11-6-4-3-5-7-11/h3-7,12-13,16H,8-10H2,1-2H3,(H,17,18).
What are the key properties of 2-[(5,5-dimethyloxolan-2-yl)methylamino]-2-phenylacetic acid?
2-[(5,5-dimethyloxolan-2-yl)methylamino]-2-phenylacetic acid has a molecular weight of 263.34 g/mol, XLogP of 2.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,5-dimethyloxolan-2-yl)methylamino]-2-phenylacetic acid is sourced from PubChem (CID 116522706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).