3-[cyanomethyl(oxolan-2-ylmethyl)amino]propanoic acid

C10H16N2O3 — CID 82328502

IUPAC3-[cyanomethyl(oxolan-2-ylmethyl)amino]propanoic acid
SMILESN#CCN(CCC(=O)O)CC1CCCO1
InChIInChI=1S/C10H16N2O3/c11-4-6-12(5-3-10(13)14)8-9-2-1-7-15-9/h9H,1-3,5-8H2,(H,13,14)
InChIKeyZAYWOQRIGBLUDL-UHFFFAOYSA-N
MW212.25 g/mol
LogP0.47
Rot. Bonds6

About 3-[cyanomethyl(oxolan-2-ylmethyl)amino]propanoic acid

3-[cyanomethyl(oxolan-2-ylmethyl)amino]propanoic acid (PubChem CID 82328502) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 3-[cyanomethyl(oxolan-2-ylmethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[cyanomethyl(oxolan-2-ylmethyl)amino]propanoic acid
PubChem CID82328502
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name3-[cyanomethyl(oxolan-2-ylmethyl)amino]propanoic acid
SMILESN#CCN(CCC(=O)O)CC1CCCO1
InChIInChI=1S/C10H16N2O3/c11-4-6-12(5-3-10(13)14)8-9-2-1-7-15-9/h9H,1-3,5-8H2,(H,13,14)
InChIKeyZAYWOQRIGBLUDL-UHFFFAOYSA-N
XLogP0.47
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[heptyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 82328774
methyl 3-[[1-(cyanomethyl)cyclopropyl]methyl-(oxolan-2-ylmethyl)amino]propanoate
CID 115536657
3-[[2-(butan-2-ylamino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]propanoic acid
CID 82327343
methyl 3-[(3-cyano-3-methylbutyl)-(oxolan-2-ylmethyl)amino]propanoate
CID 115536638
3-[butanoyl(oxolan-2-ylmethyl)amino]propanoic acid
CID 82323382
3-[cyclopent-3-ene-1-carbonyl-[[(2S)-oxolan-2-yl]methyl]amino]propanoic acid
CID 124703166
methyl 2-[bis(oxolan-2-ylmethyl)amino]acetate
CID 47039081
3-[(2,2-difluorospiro[2.3]hexane-5-carbonyl)-(oxolan-2-ylmethyl)amino]propanoic acid
CID 167755803
methyl 3-[3-methylbut-3-enyl(oxolan-2-ylmethyl)amino]propanoate
CID 114448994
methyl 3-[2-methylpropyl(oxolan-2-ylmethyl)amino]propanoate
CID 60606291
methyl 3-[(4-cyanophenyl)methyl-(oxolan-2-ylmethyl)amino]propanoate
CID 56790959
acetonitrile;2-(oxolan-2-yl)acetic acid
CID 67212386

Frequently Asked Questions

What is the IUPAC name of 3-[cyanomethyl(oxolan-2-ylmethyl)amino]propanoic acid?
The IUPAC name of 3-[cyanomethyl(oxolan-2-ylmethyl)amino]propanoic acid (CID 82328502) is 3-[cyanomethyl(oxolan-2-ylmethyl)amino]propanoic acid.
What is the SMILES notation for 3-[cyanomethyl(oxolan-2-ylmethyl)amino]propanoic acid?
The canonical SMILES for 3-[cyanomethyl(oxolan-2-ylmethyl)amino]propanoic acid is N#CCN(CCC(=O)O)CC1CCCO1.
What is the InChIKey of 3-[cyanomethyl(oxolan-2-ylmethyl)amino]propanoic acid?
The InChIKey is ZAYWOQRIGBLUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c11-4-6-12(5-3-10(13)14)8-9-2-1-7-15-9/h9H,1-3,5-8H2,(H,13,14).
What are the key properties of 3-[cyanomethyl(oxolan-2-ylmethyl)amino]propanoic acid?
3-[cyanomethyl(oxolan-2-ylmethyl)amino]propanoic acid has a molecular weight of 212.25 g/mol, XLogP of 0.47, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyanomethyl(oxolan-2-ylmethyl)amino]propanoic acid is sourced from PubChem (CID 82328502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).