tert-butyl 3-(3-formylpyrrol-1-yl)azetidine-1-carboxylate

C13H18N2O3 — CID 155973021

IUPACtert-butyl 3-(3-formylpyrrol-1-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2ccc(C=O)c2)C1
InChIInChI=1S/C13H18N2O3/c1-13(2,3)18-12(17)15-7-11(8-15)14-5-4-10(6-14)9-16/h4-6,9,11H,7-8H2,1-3H3
InChIKeyUHJSJWMYTUGPMS-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.09
Rot. Bonds2

About tert-butyl 3-(3-formylpyrrol-1-yl)azetidine-1-carboxylate

tert-butyl 3-(3-formylpyrrol-1-yl)azetidine-1-carboxylate (PubChem CID 155973021) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is tert-butyl 3-(3-formylpyrrol-1-yl)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-formylpyrrol-1-yl)azetidine-1-carboxylate
PubChem CID155973021
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Nametert-butyl 3-(3-formylpyrrol-1-yl)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(n2ccc(C=O)c2)C1
InChIInChI=1S/C13H18N2O3/c1-13(2,3)18-12(17)15-7-11(8-15)14-5-4-10(6-14)9-16/h4-6,9,11H,7-8H2,1-3H3
InChIKeyUHJSJWMYTUGPMS-UHFFFAOYSA-N
XLogP2.09
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(3-formylpyrrol-1-yl)azetidine-1-carboxylate 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

1-tert-Butyl-1H-pyrrole-3-carbaldehyde
CID 6485565
methyl 3-(3-formyl-1H-pyrrol-1-yl)propanoate
CID 66410543
1-cyclobutyl-1H-pyrrole-3-carbaldehyde
CID 155977953
N-carbethoxy-3-formylpyrrole
CID 12825643
tert-butyl N-[(E)-2-[(3-carbamoylpyrrol-1-yl)methyl]-3-fluoroprop-2-enyl]carbamate
CID 154637490
1,1-Dimethylethyl 3-formyl-1H-pyrrole-1-carboxylate
CID 402572
Tert-butyl 3-fluoro-4-formylpyrrole-1-carboxylate
CID 84679501
1-(Propan-2-yl)-1H-pyrrole-3-carbaldehyde
CID 14741918
1-(2-Acetylaminoethyl)-pyrrole-3-aldehyde
CID 14235033
1-Butylpyrrole-3-carbaldehyde
CID 14669145
1-propyl-1H-pyrrole-3-carbaldehyde
CID 14739638
1-Pentan-2-ylpyrrole-3-carbaldehyde
CID 20560375

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-formylpyrrol-1-yl)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-formylpyrrol-1-yl)azetidine-1-carboxylate (CID 155973021) is tert-butyl 3-(3-formylpyrrol-1-yl)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-formylpyrrol-1-yl)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-formylpyrrol-1-yl)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(n2ccc(C=O)c2)C1.
What is the InChIKey of tert-butyl 3-(3-formylpyrrol-1-yl)azetidine-1-carboxylate?
The InChIKey is UHJSJWMYTUGPMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-13(2,3)18-12(17)15-7-11(8-15)14-5-4-10(6-14)9-16/h4-6,9,11H,7-8H2,1-3H3.
What are the key properties of tert-butyl 3-(3-formylpyrrol-1-yl)azetidine-1-carboxylate?
tert-butyl 3-(3-formylpyrrol-1-yl)azetidine-1-carboxylate has a molecular weight of 250.30 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-formylpyrrol-1-yl)azetidine-1-carboxylate is sourced from PubChem (CID 155973021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).