2-[1-(3-cyanopropyl)azetidin-3-yl]acetic acid

C9H14N2O2 — CID 64618700

IUPAC2-[1-(3-cyanopropyl)azetidin-3-yl]acetic acid
SMILESN#CCCCN1CC(CC(=O)O)C1
InChIInChI=1S/C9H14N2O2/c10-3-1-2-4-11-6-8(7-11)5-9(12)13/h8H,1-2,4-7H2,(H,12,13)
InChIKeyACHMTULIAVVKLB-UHFFFAOYSA-N
MW182.22 g/mol
LogP0.70
Rot. Bonds5

About 2-[1-(3-cyanopropyl)azetidin-3-yl]acetic acid

2-[1-(3-cyanopropyl)azetidin-3-yl]acetic acid (PubChem CID 64618700) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is 2-[1-(3-cyanopropyl)azetidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-cyanopropyl)azetidin-3-yl]acetic acid
PubChem CID64618700
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Name2-[1-(3-cyanopropyl)azetidin-3-yl]acetic acid
SMILESN#CCCCN1CC(CC(=O)O)C1
InChIInChI=1S/C9H14N2O2/c10-3-1-2-4-11-6-8(7-11)5-9(12)13/h8H,1-2,4-7H2,(H,12,13)
InChIKeyACHMTULIAVVKLB-UHFFFAOYSA-N
XLogP0.70
TPSA64.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-cyanopropyl)azetidin-3-yl]acetic acid?
The IUPAC name of 2-[1-(3-cyanopropyl)azetidin-3-yl]acetic acid (CID 64618700) is 2-[1-(3-cyanopropyl)azetidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-cyanopropyl)azetidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-(3-cyanopropyl)azetidin-3-yl]acetic acid is N#CCCCN1CC(CC(=O)O)C1.
What is the InChIKey of 2-[1-(3-cyanopropyl)azetidin-3-yl]acetic acid?
The InChIKey is ACHMTULIAVVKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c10-3-1-2-4-11-6-8(7-11)5-9(12)13/h8H,1-2,4-7H2,(H,12,13).
What are the key properties of 2-[1-(3-cyanopropyl)azetidin-3-yl]acetic acid?
2-[1-(3-cyanopropyl)azetidin-3-yl]acetic acid has a molecular weight of 182.22 g/mol, XLogP of 0.70, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-cyanopropyl)azetidin-3-yl]acetic acid is sourced from PubChem (CID 64618700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).