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

C8H11NO3 — CID 154380651

IUPAC2-cyano-3-(oxolan-2-yl)propanoic acid
SMILESN#CC(CC1CCCO1)C(=O)O
InChIInChI=1S/C8H11NO3/c9-5-6(8(10)11)4-7-2-1-3-12-7/h6-7H,1-4H2,(H,10,11)
InChIKeyOZMNOJMMMDFTLS-UHFFFAOYSA-N
MW169.18 g/mol
LogP0.78
Rot. Bonds3

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

2-cyano-3-(oxolan-2-yl)propanoic acid (PubChem CID 154380651) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is 2-cyano-3-(oxolan-2-yl)propanoic acid.

Molecular Properties

Compound Name2-cyano-3-(oxolan-2-yl)propanoic acid
PubChem CID154380651
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name2-cyano-3-(oxolan-2-yl)propanoic acid
SMILESN#CC(CC1CCCO1)C(=O)O
InChIInChI=1S/C8H11NO3/c9-5-6(8(10)11)4-7-2-1-3-12-7/h6-7H,1-4H2,(H,10,11)
InChIKeyOZMNOJMMMDFTLS-UHFFFAOYSA-N
XLogP0.78
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(oxolan-2-yl)-2-(oxolan-2-ylmethyl)propanoic acid
CID 14391738
(2R)-2-amino-3-[(2R)-oxolan-2-yl]propanoic acid;hydrochloride
CID 155943705
(2R)-2-amino-3-(oxan-2-yl)propanoic acid
CID 106702780
acetonitrile;2-(oxolan-2-yl)acetic acid
CID 67212386
1,3-bis(oxolan-2-yl)propan-2-amine
CID 62601237
methyl 2-hydroxy-3-[(2R)-oxolan-2-yl]propanoate
CID 67130803
(2S)-2-fluoro-3-[(2R)-oxolan-2-yl]propan-1-amine
CID 129462699
ethyl 2-hydroxy-3-(oxolan-2-yl)propanoate
CID 11788721
(2S)-2-amino-5-(oxolan-2-yl)pentanoic acid
CID 106702722
2-amino-3-(oxolan-2-ylmethylsulfanyl)propanenitrile
CID 106495466
dipropan-2-yl 2-(oxolan-2-ylmethyl)propanedioate
CID 103972667
2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-(oxolan-2-yl)propanoic acid
CID 70219190

Frequently Asked Questions

What is the IUPAC name of 2-cyano-3-(oxolan-2-yl)propanoic acid?
The IUPAC name of 2-cyano-3-(oxolan-2-yl)propanoic acid (CID 154380651) is 2-cyano-3-(oxolan-2-yl)propanoic acid.
What is the SMILES notation for 2-cyano-3-(oxolan-2-yl)propanoic acid?
The canonical SMILES for 2-cyano-3-(oxolan-2-yl)propanoic acid is N#CC(CC1CCCO1)C(=O)O.
What is the InChIKey of 2-cyano-3-(oxolan-2-yl)propanoic acid?
The InChIKey is OZMNOJMMMDFTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO3/c9-5-6(8(10)11)4-7-2-1-3-12-7/h6-7H,1-4H2,(H,10,11).
What are the key properties of 2-cyano-3-(oxolan-2-yl)propanoic acid?
2-cyano-3-(oxolan-2-yl)propanoic acid has a molecular weight of 169.18 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-3-(oxolan-2-yl)propanoic acid is sourced from PubChem (CID 154380651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).