tert-butyl (2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carboxylate

C17H25NO2 — CID 40618372

IUPACtert-butyl (2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(C[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H25NO2/c1-13-7-9-14(10-8-13)12-15-6-5-11-18(15)16(19)20-17(2,3)4/h7-10,15H,5-6,11-12H2,1-4H3/t15-/m0/s1
InChIKeyBTHZRNKMIDNICM-HNNXBMFYSA-N
MW275.39 g/mol
LogP3.94
Rot. Bonds2

About tert-butyl (2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 40618372) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID40618372
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nametert-butyl (2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(C[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H25NO2/c1-13-7-9-14(10-8-13)12-15-6-5-11-18(15)16(19)20-17(2,3)4/h7-10,15H,5-6,11-12H2,1-4H3/t15-/m0/s1
InChIKeyBTHZRNKMIDNICM-HNNXBMFYSA-N
XLogP3.94
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl (2S)-2-[(4-methylphenyl)methyl]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 (2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carboxylate (CID 40618372) is tert-butyl (2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carboxylate is Cc1ccc(C[C@@H]2CCCN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is BTHZRNKMIDNICM-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-13-7-9-14(10-8-13)12-15-6-5-11-18(15)16(19)20-17(2,3)4/h7-10,15H,5-6,11-12H2,1-4H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 275.39 g/mol, XLogP of 3.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(4-methylphenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 40618372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).