1-pent-3-ynylazetidine-3-carboxylic acid

C9H13NO2 — CID 104808770

IUPAC1-pent-3-ynylazetidine-3-carboxylic acid
SMILESCC#CCCN1CC(C(=O)O)C1
InChIInChI=1S/C9H13NO2/c1-2-3-4-5-10-6-8(7-10)9(11)12/h8H,4-7H2,1H3,(H,11,12)
InChIKeyMMFKYERKGKNGJQ-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.42
Rot. Bonds3

About 1-pent-3-ynylazetidine-3-carboxylic acid

1-pent-3-ynylazetidine-3-carboxylic acid (PubChem CID 104808770) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 1-pent-3-ynylazetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-pent-3-ynylazetidine-3-carboxylic acid
PubChem CID104808770
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name1-pent-3-ynylazetidine-3-carboxylic acid
SMILESCC#CCCN1CC(C(=O)O)C1
InChIInChI=1S/C9H13NO2/c1-2-3-4-5-10-6-8(7-10)9(11)12/h8H,4-7H2,1H3,(H,11,12)
InChIKeyMMFKYERKGKNGJQ-UHFFFAOYSA-N
XLogP0.42
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pent-3-ynylazetidine-3-carboxylic acid?
The IUPAC name of 1-pent-3-ynylazetidine-3-carboxylic acid (CID 104808770) is 1-pent-3-ynylazetidine-3-carboxylic acid.
What is the SMILES notation for 1-pent-3-ynylazetidine-3-carboxylic acid?
The canonical SMILES for 1-pent-3-ynylazetidine-3-carboxylic acid is CC#CCCN1CC(C(=O)O)C1.
What is the InChIKey of 1-pent-3-ynylazetidine-3-carboxylic acid?
The InChIKey is MMFKYERKGKNGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-3-4-5-10-6-8(7-10)9(11)12/h8H,4-7H2,1H3,(H,11,12).
What are the key properties of 1-pent-3-ynylazetidine-3-carboxylic acid?
1-pent-3-ynylazetidine-3-carboxylic acid has a molecular weight of 167.21 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pent-3-ynylazetidine-3-carboxylic acid is sourced from PubChem (CID 104808770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).