tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate

C16H23NO2 — CID 170718600

IUPACtert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
SMILESCC1CC(c2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23NO2/c1-12-10-14(13-8-6-5-7-9-13)17(11-12)15(18)19-16(2,3)4/h5-9,12,14H,10-11H2,1-4H3
InChIKeyIXKRSDZZAHALIC-UHFFFAOYSA-N
MW261.37 g/mol
LogP4.00
Rot. Bonds1

About tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate

tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate (PubChem CID 170718600) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
PubChem CID170718600
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nametert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
SMILESCC1CC(c2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H23NO2/c1-12-10-14(13-8-6-5-7-9-13)17(11-12)15(18)19-16(2,3)4/h5-9,12,14H,10-11H2,1-4H3
InChIKeyIXKRSDZZAHALIC-UHFFFAOYSA-N
XLogP4.00
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 4-methyl-2-phenylpyrrolidine-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

tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl (2S,4R)-4-cyano-2-phenylpyrrolidine-1-carboxylate
CID 169170713
tert-butyl (2R,4R)-4-isocyano-2-phenylpyrrolidine-1-carboxylate
CID 176768469
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 45073944
tert-butyl 4-(hydrazinecarbonyl)-2-phenylpyrrolidine-1-carboxylate
CID 53408006
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2S,5S)-5-formyl-2-phenylpiperidine-1-carboxylate
CID 124582841
tert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate
CID 170718441
tert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate
CID 170718409
tert-butyl 2-phenyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 85431629
tert-butyl (2R,4R,5R)-2-(4-fluorophenyl)-4-hydroxy-5-methylpiperidine-1-carboxylate
CID 175932519
tert-butyl (2S,4R)-2-(4-hydroxyphenyl)-4-methylpiperidine-1-carboxylate
CID 138627786

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate (CID 170718600) is tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate is CC1CC(c2ccccc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate?
The InChIKey is IXKRSDZZAHALIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12-10-14(13-8-6-5-7-9-13)17(11-12)15(18)19-16(2,3)4/h5-9,12,14H,10-11H2,1-4H3.
What are the key properties of tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate?
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate has a molecular weight of 261.37 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 170718600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).