tert-butyl 2-(4-formylphenyl)pyrrolidine-1-carboxylate

C16H21NO3 — CID 87955551

IUPACtert-butyl 2-(4-formylphenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(C=O)cc1
InChIInChI=1S/C16H21NO3/c1-16(2,3)20-15(19)17-10-4-5-14(17)13-8-6-12(11-18)7-9-13/h6-9,11,14H,4-5,10H2,1-3H3
InChIKeyIWFWSTSIZXLBFI-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.57
Rot. Bonds2

About tert-butyl 2-(4-formylphenyl)pyrrolidine-1-carboxylate

tert-butyl 2-(4-formylphenyl)pyrrolidine-1-carboxylate (PubChem CID 87955551) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is tert-butyl 2-(4-formylphenyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(4-formylphenyl)pyrrolidine-1-carboxylate
PubChem CID87955551
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nametert-butyl 2-(4-formylphenyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1ccc(C=O)cc1
InChIInChI=1S/C16H21NO3/c1-16(2,3)20-15(19)17-10-4-5-14(17)13-8-6-12(11-18)7-9-13/h6-9,11,14H,4-5,10H2,1-3H3
InChIKeyIWFWSTSIZXLBFI-UHFFFAOYSA-N
XLogP3.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(4-formylphenyl)pyrrolidine-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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-formylphenyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(4-formylphenyl)pyrrolidine-1-carboxylate (CID 87955551) is tert-butyl 2-(4-formylphenyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(4-formylphenyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(4-formylphenyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1ccc(C=O)cc1.
What is the InChIKey of tert-butyl 2-(4-formylphenyl)pyrrolidine-1-carboxylate?
The InChIKey is IWFWSTSIZXLBFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2,3)20-15(19)17-10-4-5-14(17)13-8-6-12(11-18)7-9-13/h6-9,11,14H,4-5,10H2,1-3H3.
What are the key properties of tert-butyl 2-(4-formylphenyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(4-formylphenyl)pyrrolidine-1-carboxylate has a molecular weight of 275.35 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-formylphenyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 87955551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).