3-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid

C13H21NO4 — CID 155822655

IUPAC3-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
SMILESC=CCCC1(C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-5-6-7-13(10(15)16)8-14(9-13)11(17)18-12(2,3)4/h5H,1,6-9H2,2-4H3,(H,15,16)
InChIKeySVRRJUXDIMQIIO-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.27
Rot. Bonds4

About 3-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid

3-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (PubChem CID 155822655) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is 3-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
PubChem CID155822655
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name3-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
SMILESC=CCCC1(C(=O)O)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-5-6-7-13(10(15)16)8-14(9-13)11(17)18-12(2,3)4/h5H,1,6-9H2,2-4H3,(H,15,16)
InChIKeySVRRJUXDIMQIIO-UHFFFAOYSA-N
XLogP2.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 53417926
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-pent-4-enylpyrrolidine-3-carboxylic acid
CID 79426257
3-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 165495259
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid
CID 86314284
tert-butyl 3-but-3-enyl-3-hydroxypiperidine-1-carboxylate
CID 71762891
3-[2-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]amino]ethyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 150743195
tert-butyl 6-(but-3-enylamino)-2-azaspiro[3.3]heptane-2-carboxylate
CID 177113138
tert-butyl 4-hydroxy-4-pent-4-enylpiperidine-1-carboxylate
CID 176766440
3-but-3-ynyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 79426039
3-(2-cyclopropylethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 79425073
5-ethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.1]heptane-1-carboxylic acid
CID 165453928
4-(2-aminoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 165495257

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The IUPAC name of 3-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid (CID 155822655) is 3-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 3-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The canonical SMILES for 3-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is C=CCCC1(C(=O)O)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 3-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
The InChIKey is SVRRJUXDIMQIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-6-7-13(10(15)16)8-14(9-13)11(17)18-12(2,3)4/h5H,1,6-9H2,2-4H3,(H,15,16).
What are the key properties of 3-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid?
3-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 155822655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).