3-(3-hydroxy-3-propan-2-ylazetidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C15H21NO4 — CID 107214613

IUPAC3-(3-hydroxy-3-propan-2-ylazetidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)C1(O)CN(C(=O)C2C3C=CC(C3)C2C(=O)O)C1
InChIInChI=1S/C15H21NO4/c1-8(2)15(20)6-16(7-15)13(17)11-9-3-4-10(5-9)12(11)14(18)19/h3-4,8-12,20H,5-7H2,1-2H3,(H,18,19)
InChIKeyFAWGXPTUQGXIFC-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.74
Rot. Bonds3

About 3-(3-hydroxy-3-propan-2-ylazetidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(3-hydroxy-3-propan-2-ylazetidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 107214613) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-(3-hydroxy-3-propan-2-ylazetidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(3-hydroxy-3-propan-2-ylazetidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID107214613
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name3-(3-hydroxy-3-propan-2-ylazetidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)C1(O)CN(C(=O)C2C3C=CC(C3)C2C(=O)O)C1
InChIInChI=1S/C15H21NO4/c1-8(2)15(20)6-16(7-15)13(17)11-9-3-4-10(5-9)12(11)14(18)19/h3-4,8-12,20H,5-7H2,1-2H3,(H,18,19)
InChIKeyFAWGXPTUQGXIFC-UHFFFAOYSA-N
XLogP0.74
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(3-hydroxy-3-propan-2-ylazetidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(3,4,5-trimethylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114543519
(1S,2R,3S,4R)-3-(pyrrolidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 95567551
(1R,2S,3R,4S)-3-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 99726372
(1R,2S,3S,4R)-3-(4-methylpiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98042850
(2R,3S)-3-(4-hydroxypiperidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114091475
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
3-(4-propylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43346063
(1S,2S,3S,4S)-3-carbamoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 7218089
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;carbon monoxide
CID 88516165
3-(1,4-diazepane-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 61405617
(1R,2S,3R,4S)-3-(4-phenylpiperazine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11895017
(1R,2S,3R,4S)-3-(2-methylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 11863633

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxy-3-propan-2-ylazetidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(3-hydroxy-3-propan-2-ylazetidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 107214613) is 3-(3-hydroxy-3-propan-2-ylazetidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(3-hydroxy-3-propan-2-ylazetidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(3-hydroxy-3-propan-2-ylazetidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)C1(O)CN(C(=O)C2C3C=CC(C3)C2C(=O)O)C1.
What is the InChIKey of 3-(3-hydroxy-3-propan-2-ylazetidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is FAWGXPTUQGXIFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-8(2)15(20)6-16(7-15)13(17)11-9-3-4-10(5-9)12(11)14(18)19/h3-4,8-12,20H,5-7H2,1-2H3,(H,18,19).
What are the key properties of 3-(3-hydroxy-3-propan-2-ylazetidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(3-hydroxy-3-propan-2-ylazetidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 279.34 g/mol, XLogP of 0.74, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxy-3-propan-2-ylazetidine-1-carbonyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 107214613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).