tert-butyl (2S,4R)-4-cyano-2-phenylpyrrolidine-1-carboxylate

C16H20N2O2 — CID 169170713

IUPACtert-butyl (2S,4R)-4-cyano-2-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C#N)C[C@H]1c1ccccc1
InChIInChI=1S/C16H20N2O2/c1-16(2,3)20-15(19)18-11-12(10-17)9-14(18)13-7-5-4-6-8-13/h4-8,12,14H,9,11H2,1-3H3/t12-,14-/m0/s1
InChIKeyWUXIHWCZUWPYLY-JSGCOSHPSA-N
MW272.35 g/mol
LogP3.51
Rot. Bonds1

About tert-butyl (2S,4R)-4-cyano-2-phenylpyrrolidine-1-carboxylate

tert-butyl (2S,4R)-4-cyano-2-phenylpyrrolidine-1-carboxylate (PubChem CID 169170713) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is tert-butyl (2S,4R)-4-cyano-2-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-4-cyano-2-phenylpyrrolidine-1-carboxylate
PubChem CID169170713
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Nametert-butyl (2S,4R)-4-cyano-2-phenylpyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](C#N)C[C@H]1c1ccccc1
InChIInChI=1S/C16H20N2O2/c1-16(2,3)20-15(19)18-11-12(10-17)9-14(18)13-7-5-4-6-8-13/h4-8,12,14H,9,11H2,1-3H3/t12-,14-/m0/s1
InChIKeyWUXIHWCZUWPYLY-JSGCOSHPSA-N
XLogP3.51
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl (2R,4R)-4-isocyano-2-phenylpyrrolidine-1-carboxylate
CID 176768469
(2S,4S)-4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14842641
4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14842640
tert-butyl 4-(hydrazinecarbonyl)-2-phenylpyrrolidine-1-carboxylate
CID 53408006
tert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane
CID 144777735
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 45073944
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-4-cyano-2-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-4-cyano-2-phenylpyrrolidine-1-carboxylate (CID 169170713) is tert-butyl (2S,4R)-4-cyano-2-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-4-cyano-2-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-4-cyano-2-phenylpyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](C#N)C[C@H]1c1ccccc1.
What is the InChIKey of tert-butyl (2S,4R)-4-cyano-2-phenylpyrrolidine-1-carboxylate?
The InChIKey is WUXIHWCZUWPYLY-JSGCOSHPSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-16(2,3)20-15(19)18-11-12(10-17)9-14(18)13-7-5-4-6-8-13/h4-8,12,14H,9,11H2,1-3H3/t12-,14-/m0/s1.
What are the key properties of tert-butyl (2S,4R)-4-cyano-2-phenylpyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-4-cyano-2-phenylpyrrolidine-1-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-4-cyano-2-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 169170713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).