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

C16H20N2O2 — CID 176768469

IUPACtert-butyl (2R,4R)-4-isocyano-2-phenylpyrrolidine-1-carboxylate
SMILES[C-]#[N+][C@@H]1C[C@H](c2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H20N2O2/c1-16(2,3)20-15(19)18-11-13(17-4)10-14(18)12-8-6-5-7-9-12/h5-9,13-14H,10-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyGYANOSSXOHODMA-ZIAGYGMSSA-N
MW272.35 g/mol
LogP3.66
Rot. Bonds1

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

tert-butyl (2R,4R)-4-isocyano-2-phenylpyrrolidine-1-carboxylate (PubChem CID 176768469) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is tert-butyl (2R,4R)-4-isocyano-2-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R)-4-isocyano-2-phenylpyrrolidine-1-carboxylate
PubChem CID176768469
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Nametert-butyl (2R,4R)-4-isocyano-2-phenylpyrrolidine-1-carboxylate
SMILES[C-]#[N+][C@@H]1C[C@H](c2ccccc2)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H20N2O2/c1-16(2,3)20-15(19)18-11-13(17-4)10-14(18)12-8-6-5-7-9-12/h5-9,13-14H,10-11H2,1-3H3/t13-,14-/m1/s1
InChIKeyGYANOSSXOHODMA-ZIAGYGMSSA-N
XLogP3.66
TPSA33.90 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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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 (2S,4R)-4-cyano-2-phenylpyrrolidine-1-carboxylate
CID 169170713
tert-butyl 4-(hydrazinecarbonyl)-2-phenylpyrrolidine-1-carboxylate
CID 53408006
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
1-O-tert-butyl 2-O-methyl (2R,4R)-4-isocyanopyrrolidine-1,2-dicarboxylate
CID 146155213
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,4R)-4-isocyano-2-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,4R)-4-isocyano-2-phenylpyrrolidine-1-carboxylate (CID 176768469) is tert-butyl (2R,4R)-4-isocyano-2-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R)-4-isocyano-2-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,4R)-4-isocyano-2-phenylpyrrolidine-1-carboxylate is [C-]#[N+][C@@H]1C[C@H](c2ccccc2)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (2R,4R)-4-isocyano-2-phenylpyrrolidine-1-carboxylate?
The InChIKey is GYANOSSXOHODMA-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-16(2,3)20-15(19)18-11-13(17-4)10-14(18)12-8-6-5-7-9-12/h5-9,13-14H,10-11H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl (2R,4R)-4-isocyano-2-phenylpyrrolidine-1-carboxylate?
tert-butyl (2R,4R)-4-isocyano-2-phenylpyrrolidine-1-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 3.66, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R)-4-isocyano-2-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 176768469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).