4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]but-2-enoic acid

C12H19NO4 — CID 174922247

IUPAC4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]but-2-enoic acid
SMILESCC(C)(C)OC(=O)N1CC(CC=CC(=O)O)C1
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-7-9(8-13)5-4-6-10(14)15/h4,6,9H,5,7-8H2,1-3H3,(H,14,15)
InChIKeyMGFUNQKGHYIUGF-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.88
Rot. Bonds3

About 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]but-2-enoic acid

4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]but-2-enoic acid (PubChem CID 174922247) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]but-2-enoic acid.

Molecular Properties

Compound Name4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]but-2-enoic acid
PubChem CID174922247
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]but-2-enoic acid
SMILESCC(C)(C)OC(=O)N1CC(CC=CC(=O)O)C1
InChIInChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-7-9(8-13)5-4-6-10(14)15/h4,6,9H,5,7-8H2,1-3H3,(H,14,15)
InChIKeyMGFUNQKGHYIUGF-UHFFFAOYSA-N
XLogP1.88
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]but-2-enoic 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

tert-butyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 45072199
tert-butyl 3-(3-hydroxy-2-methylpropyl)azetidine-1-carboxylate
CID 68759266
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 3-(isocyanomethyl)azetidine-1-carboxylate
CID 83484764
tert-butyl 3-[(2R)-2-amino-3-hydroxypropyl]azetidine-1-carboxylate
CID 166149628
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]methanesulfinate
CID 58348222
tert-butyl 3-prop-2-enylpyrrolidine-1-carboxylate
CID 129095066
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl (3R,5S)-3-(hydroxymethyl)-5-methylpiperidine-1-carboxylate
CID 118006982
tert-butyl 3-(2-oxopent-4-ynyl)azetidine-1-carboxylate
CID 165464533

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]but-2-enoic acid?
The IUPAC name of 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]but-2-enoic acid (CID 174922247) is 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]but-2-enoic acid.
What is the SMILES notation for 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]but-2-enoic acid?
The canonical SMILES for 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]but-2-enoic acid is CC(C)(C)OC(=O)N1CC(CC=CC(=O)O)C1.
What is the InChIKey of 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]but-2-enoic acid?
The InChIKey is MGFUNQKGHYIUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2,3)17-11(16)13-7-9(8-13)5-4-6-10(14)15/h4,6,9H,5,7-8H2,1-3H3,(H,14,15).
What are the key properties of 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]but-2-enoic acid?
4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]but-2-enoic acid has a molecular weight of 241.29 g/mol, XLogP of 1.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]but-2-enoic acid is sourced from PubChem (CID 174922247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).