tert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate

C18H25NO2 — CID 15320734

IUPACtert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate
SMILESC=CC(c1ccccc1)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO2/c1-5-15(14-10-7-6-8-11-14)16-12-9-13-19(16)17(20)21-18(2,3)4/h5-8,10-11,15-16H,1,9,12-13H2,2-4H3
InChIKeyYDTWGOHMIMKZOK-UHFFFAOYSA-N
MW287.40 g/mol
LogP4.36
Rot. Bonds3

About tert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate

tert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate (PubChem CID 15320734) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is tert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate
PubChem CID15320734
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Nametert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate
SMILESC=CC(c1ccccc1)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H25NO2/c1-5-15(14-10-7-6-8-11-14)16-12-9-13-19(16)17(20)21-18(2,3)4/h5-8,10-11,15-16H,1,9,12-13H2,2-4H3
InChIKeyYDTWGOHMIMKZOK-UHFFFAOYSA-N
XLogP4.36
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 2-(1-phenylprop-2-enyl)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

Related Compounds

methyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate
CID 86090306
tert-butyl (2S)-2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carboxylate
CID 95479256
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate
CID 21106393
tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate
CID 67148408
tert-butyl (2S)-2-(1-anilinobut-3-enyl)pyrrolidine-1-carboxylate
CID 53496142
tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate
CID 11067588
tert-butyl 2-(1-hydroxy-1-phenylpropan-2-yl)piperidine-1-carboxylate
CID 103724645
tert-butyl 2-(1-anilinoethyl)pyrrolidine-1-carboxylate
CID 102537736
tert-butyl 2-[(1S)-1-hydroxy-2-phenoxycarbonylprop-2-enyl]pyrrolidine-1-carboxylate
CID 168867691
tert-butyl (2R)-2-[(S)-[benzyl(hydroxy)amino]-phenylmethyl]pyrrolidine-1-carboxylate
CID 100985094
tert-butyl (2R)-2-[(1R)-1-(2-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 16720846

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate (CID 15320734) is tert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate is C=CC(c1ccccc1)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate?
The InChIKey is YDTWGOHMIMKZOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-5-15(14-10-7-6-8-11-14)16-12-9-13-19(16)17(20)21-18(2,3)4/h5-8,10-11,15-16H,1,9,12-13H2,2-4H3.
What are the key properties of tert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate?
tert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate has a molecular weight of 287.40 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 15320734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).