3-(1-cyanoethyl)azetidine-1-carboxylic acid

C7H10N2O2 — CID 175336412

IUPAC3-(1-cyanoethyl)azetidine-1-carboxylic acid
SMILESCC(C#N)C1CN(C(=O)O)C1
InChIInChI=1S/C7H10N2O2/c1-5(2-8)6-3-9(4-6)7(10)11/h5-6H,3-4H2,1H3,(H,10,11)
InChIKeyDLXGKPPWRJRQIV-UHFFFAOYSA-N
MW154.17 g/mol
LogP0.76
Rot. Bonds1

About 3-(1-cyanoethyl)azetidine-1-carboxylic acid

3-(1-cyanoethyl)azetidine-1-carboxylic acid (PubChem CID 175336412) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 3-(1-cyanoethyl)azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(1-cyanoethyl)azetidine-1-carboxylic acid
PubChem CID175336412
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name3-(1-cyanoethyl)azetidine-1-carboxylic acid
SMILESCC(C#N)C1CN(C(=O)O)C1
InChIInChI=1S/C7H10N2O2/c1-5(2-8)6-3-9(4-6)7(10)11/h5-6H,3-4H2,1H3,(H,10,11)
InChIKeyDLXGKPPWRJRQIV-UHFFFAOYSA-N
XLogP0.76
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(1-carboxyethyl)azetidine-1-carboxylic acid
CID 123935097
2-[1-(2,2-dimethylpropanoyl)piperidin-4-yl]propanenitrile
CID 126750079
(1R,5S)-6-cyano-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 67971596
(3S,5R)-3,4,5-trimethylpiperazine-1-carboxylic acid
CID 68968098
2-[1-(1-cyanoethylsulfonyl)azetidin-3-yl]propanoic acid
CID 116681669
3-(3-iodo-1-propan-2-ylpyrazol-5-yl)azetidine-1-carboxylic acid
CID 90286648
(3R,4R)-3,4-diaminopyrrolidine-1-carboxylic acid
CID 134211031
(1S,5R)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 170429882
(2S,6S)-2,6-dimethylmorpholine-4-carboxylic acid
CID 137442866
(3R,4S)-3,4-dimethoxypyrrolidine-1-carboxylic acid
CID 20745982
2,6-dimethylmorpholine-4-carboxylic acid
CID 22047773
(3S)-3,5-dimethylpiperazine-1-carboxylic acid
CID 175425054

Frequently Asked Questions

What is the IUPAC name of 3-(1-cyanoethyl)azetidine-1-carboxylic acid?
The IUPAC name of 3-(1-cyanoethyl)azetidine-1-carboxylic acid (CID 175336412) is 3-(1-cyanoethyl)azetidine-1-carboxylic acid.
What is the SMILES notation for 3-(1-cyanoethyl)azetidine-1-carboxylic acid?
The canonical SMILES for 3-(1-cyanoethyl)azetidine-1-carboxylic acid is CC(C#N)C1CN(C(=O)O)C1.
What is the InChIKey of 3-(1-cyanoethyl)azetidine-1-carboxylic acid?
The InChIKey is DLXGKPPWRJRQIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-5(2-8)6-3-9(4-6)7(10)11/h5-6H,3-4H2,1H3,(H,10,11).
What are the key properties of 3-(1-cyanoethyl)azetidine-1-carboxylic acid?
3-(1-cyanoethyl)azetidine-1-carboxylic acid has a molecular weight of 154.17 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-cyanoethyl)azetidine-1-carboxylic acid is sourced from PubChem (CID 175336412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).