3-[cyanomethyl(cycloheptyl)amino]propanoic acid

C12H20N2O2 — CID 82328498

IUPAC3-[cyanomethyl(cycloheptyl)amino]propanoic acid
SMILESN#CCN(CCC(=O)O)C1CCCCCC1
InChIInChI=1S/C12H20N2O2/c13-8-10-14(9-7-12(15)16)11-5-3-1-2-4-6-11/h11H,1-7,9-10H2,(H,15,16)
InChIKeyZXSHMVHAQXDVFM-UHFFFAOYSA-N
MW224.30 g/mol
LogP2.01
Rot. Bonds5

About 3-[cyanomethyl(cycloheptyl)amino]propanoic acid

3-[cyanomethyl(cycloheptyl)amino]propanoic acid (PubChem CID 82328498) has the molecular formula C12H20N2O2 and a molecular weight of 224.30 g/mol. Its IUPAC name is 3-[cyanomethyl(cycloheptyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[cyanomethyl(cycloheptyl)amino]propanoic acid
PubChem CID82328498
Molecular FormulaC12H20N2O2
Molecular Weight224.30 g/mol
Exact Mass224.15
IUPAC Name3-[cyanomethyl(cycloheptyl)amino]propanoic acid
SMILESN#CCN(CCC(=O)O)C1CCCCCC1
InChIInChI=1S/C12H20N2O2/c13-8-10-14(9-7-12(15)16)11-5-3-1-2-4-6-11/h11H,1-7,9-10H2,(H,15,16)
InChIKeyZXSHMVHAQXDVFM-UHFFFAOYSA-N
XLogP2.01
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.30
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[cyanomethyl(cyclopentyl)amino]acetic acid
CID 60833018
4-[2-carboxyethyl(cyclohexyl)amino]butanoic acid
CID 82330575
3-[cyclohexyl(2-oxopropyl)amino]propanoic acid
CID 82329101
3-[cycloheptyl(3-hydroxypropyl)amino]propanoic acid
CID 82330129
3-[cyclohexyl(prop-2-enyl)amino]propanoic acid
CID 82327969
3-[cyclooctyl-[3-(dimethylamino)propyl]amino]propanoic acid
CID 82330378
3-[cyclohexyl(3-methylbutyl)amino]propanoic acid
CID 82328845
3-[2-carboxyethyl(cyclohexyl)amino]-2-methylpropanoic acid
CID 82329250
3-[cycloheptyl(heptyl)amino]propanoic acid
CID 82328773
3-[[2-[bis(2-carboxyethyl)amino]cyclohexyl]-(2-carboxyethyl)amino]propanoic acid
CID 19806436
3-[cyclopentyl(2-methylprop-2-enyl)amino]propanoic acid
CID 82329735
3-[benzyl(cyclohexyl)amino]propanoic acid
CID 82327522

Frequently Asked Questions

What is the IUPAC name of 3-[cyanomethyl(cycloheptyl)amino]propanoic acid?
The IUPAC name of 3-[cyanomethyl(cycloheptyl)amino]propanoic acid (CID 82328498) is 3-[cyanomethyl(cycloheptyl)amino]propanoic acid.
What is the SMILES notation for 3-[cyanomethyl(cycloheptyl)amino]propanoic acid?
The canonical SMILES for 3-[cyanomethyl(cycloheptyl)amino]propanoic acid is N#CCN(CCC(=O)O)C1CCCCCC1.
What is the InChIKey of 3-[cyanomethyl(cycloheptyl)amino]propanoic acid?
The InChIKey is ZXSHMVHAQXDVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2/c13-8-10-14(9-7-12(15)16)11-5-3-1-2-4-6-11/h11H,1-7,9-10H2,(H,15,16).
What are the key properties of 3-[cyanomethyl(cycloheptyl)amino]propanoic acid?
3-[cyanomethyl(cycloheptyl)amino]propanoic acid has a molecular weight of 224.30 g/mol, XLogP of 2.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyanomethyl(cycloheptyl)amino]propanoic acid is sourced from PubChem (CID 82328498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).