6-[3-(hydroxymethyl)azetidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

C12H17NO4 — CID 107214663

IUPAC6-[3-(hydroxymethyl)azetidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)N1CC(CO)C1
InChIInChI=1S/C12H17NO4/c14-7-8-5-13(6-8)11(15)9-3-1-2-4-10(9)12(16)17/h1-2,8-10,14H,3-7H2,(H,16,17)
InChIKeyHNLURJIBRKLANL-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.10
Rot. Bonds3

About 6-[3-(hydroxymethyl)azetidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid

6-[3-(hydroxymethyl)azetidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 107214663) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is 6-[3-(hydroxymethyl)azetidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[3-(hydroxymethyl)azetidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID107214663
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name6-[3-(hydroxymethyl)azetidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
SMILESO=C(O)C1CC=CCC1C(=O)N1CC(CO)C1
InChIInChI=1S/C12H17NO4/c14-7-8-5-13(6-8)11(15)9-3-1-2-4-10(9)12(16)17/h1-2,8-10,14H,3-7H2,(H,16,17)
InChIKeyHNLURJIBRKLANL-UHFFFAOYSA-N
XLogP0.10
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(hydroxymethyl)azetidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[3-(hydroxymethyl)azetidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid (CID 107214663) is 6-[3-(hydroxymethyl)azetidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[3-(hydroxymethyl)azetidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[3-(hydroxymethyl)azetidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is O=C(O)C1CC=CCC1C(=O)N1CC(CO)C1.
What is the InChIKey of 6-[3-(hydroxymethyl)azetidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is HNLURJIBRKLANL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c14-7-8-5-13(6-8)11(15)9-3-1-2-4-10(9)12(16)17/h1-2,8-10,14H,3-7H2,(H,16,17).
What are the key properties of 6-[3-(hydroxymethyl)azetidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid?
6-[3-(hydroxymethyl)azetidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(hydroxymethyl)azetidine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 107214663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).