2-benzyl-3-(oxolan-2-yl)propanoic acid

C14H18O3 — CID 44719068

IUPAC2-benzyl-3-(oxolan-2-yl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1)CC1CCCO1
InChIInChI=1S/C14H18O3/c15-14(16)12(10-13-7-4-8-17-13)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,15,16)
InChIKeyNHLAQZFEYLROGV-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.50
Rot. Bonds5

About 2-benzyl-3-(oxolan-2-yl)propanoic acid

2-benzyl-3-(oxolan-2-yl)propanoic acid (PubChem CID 44719068) has the molecular formula C14H18O3 and a molecular weight of 234.30 g/mol. Its IUPAC name is 2-benzyl-3-(oxolan-2-yl)propanoic acid.

Molecular Properties

Compound Name2-benzyl-3-(oxolan-2-yl)propanoic acid
PubChem CID44719068
Molecular FormulaC14H18O3
Molecular Weight234.30 g/mol
Exact Mass234.13
IUPAC Name2-benzyl-3-(oxolan-2-yl)propanoic acid
SMILESO=C(O)C(Cc1ccccc1)CC1CCCO1
InChIInChI=1S/C14H18O3/c15-14(16)12(10-13-7-4-8-17-13)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,15,16)
InChIKeyNHLAQZFEYLROGV-UHFFFAOYSA-N
XLogP2.50
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-oxo-2-(oxolan-2-ylmethyl)-4-phenylbutanoic acid
CID 10308140
3-(oxolan-2-yl)-2-(oxolan-2-ylmethyl)propanoic acid
CID 14391738
2-[(2-fluorophenyl)methyl]-3-(oxan-2-yl)propanoic acid
CID 79417997
2-[[benzyl(hydroxy)phosphoryl]amino]-3-(oxolan-2-yl)propanoic acid
CID 18472800
2-[[benzyl(hydroxy)phosphoryl]methyl]-4-methyl-5-(oxolan-2-yl)pentanoic acid
CID 139913762
4-(oxolan-2-yl)-1-phenylbutan-2-ol
CID 65162186
(2S)-2-benzyl-3-[(2S)-pyrrolidin-2-yl]propanoic acid
CID 11470323
(2S)-2-[[4-(oxolan-2-ylmethoxy)phenyl]methylamino]-3-phenylpropanoic acid
CID 120510718
2-(naphthalen-2-ylmethyl)-3-[[2-(oxolan-2-yl)acetyl]amino]propanoic acid
CID 119245385
(2R)-2-[[2-(oxan-2-ylmethylsulfanyl)acetyl]amino]-3-phenylpropanoic acid
CID 119367033
(2R)-2-[(4-methylphenyl)methyl]-3-[3-[(2R)-oxolan-2-yl]propanoylamino]propanoic acid
CID 97324632
N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-3-(oxolan-2-yl)propanamide
CID 107861226

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(oxolan-2-yl)propanoic acid?
The IUPAC name of 2-benzyl-3-(oxolan-2-yl)propanoic acid (CID 44719068) is 2-benzyl-3-(oxolan-2-yl)propanoic acid.
What is the SMILES notation for 2-benzyl-3-(oxolan-2-yl)propanoic acid?
The canonical SMILES for 2-benzyl-3-(oxolan-2-yl)propanoic acid is O=C(O)C(Cc1ccccc1)CC1CCCO1.
What is the InChIKey of 2-benzyl-3-(oxolan-2-yl)propanoic acid?
The InChIKey is NHLAQZFEYLROGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O3/c15-14(16)12(10-13-7-4-8-17-13)9-11-5-2-1-3-6-11/h1-3,5-6,12-13H,4,7-10H2,(H,15,16).
What are the key properties of 2-benzyl-3-(oxolan-2-yl)propanoic acid?
2-benzyl-3-(oxolan-2-yl)propanoic acid has a molecular weight of 234.30 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(oxolan-2-yl)propanoic acid is sourced from PubChem (CID 44719068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).