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

C17H23NO2 — CID 90383971

IUPACtert-butyl 2-ethenyl-4-phenylpyrrolidine-1-carboxylate
SMILESC=CC1CC(c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO2/c1-5-15-11-14(13-9-7-6-8-10-13)12-18(15)16(19)20-17(2,3)4/h5-10,14-15H,1,11-12H2,2-4H3
InChIKeyBCMXSFAFJZVVBQ-UHFFFAOYSA-N
MW273.38 g/mol
LogP3.97
Rot. Bonds2

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

tert-butyl 2-ethenyl-4-phenylpyrrolidine-1-carboxylate (PubChem CID 90383971) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is tert-butyl 2-ethenyl-4-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-ethenyl-4-phenylpyrrolidine-1-carboxylate
PubChem CID90383971
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Nametert-butyl 2-ethenyl-4-phenylpyrrolidine-1-carboxylate
SMILESC=CC1CC(c2ccccc2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO2/c1-5-15-11-14(13-9-7-6-8-10-13)12-18(15)16(19)20-17(2,3)4/h5-10,14-15H,1,11-12H2,2-4H3
InChIKeyBCMXSFAFJZVVBQ-UHFFFAOYSA-N
XLogP3.97
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-2-carboxylic acid
CID 45073940
tert-butyl 2-[methoxy(methyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 76822292
1-O-tert-butyl 2-O-methyl (2S,3R,5R)-5-ethenyl-3-phenylpyrrolidine-1,2-dicarboxylate
CID 10664250
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 178086462
tert-butyl (1S,4R)-4-phenyl-1-prop-2-enyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 101479041
(2S)-2-[[(2R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 148747794
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl 2,2-dimethyl-4-phenylpyrrolidine-1-carboxylate
CID 90383956
tert-butyl (2S,5S)-5-formyl-2-phenylpiperidine-1-carboxylate
CID 124582841

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-ethenyl-4-phenylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-ethenyl-4-phenylpyrrolidine-1-carboxylate (CID 90383971) is tert-butyl 2-ethenyl-4-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-ethenyl-4-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-ethenyl-4-phenylpyrrolidine-1-carboxylate is C=CC1CC(c2ccccc2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-ethenyl-4-phenylpyrrolidine-1-carboxylate?
The InChIKey is BCMXSFAFJZVVBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2/c1-5-15-11-14(13-9-7-6-8-10-13)12-18(15)16(19)20-17(2,3)4/h5-10,14-15H,1,11-12H2,2-4H3.
What are the key properties of tert-butyl 2-ethenyl-4-phenylpyrrolidine-1-carboxylate?
tert-butyl 2-ethenyl-4-phenylpyrrolidine-1-carboxylate has a molecular weight of 273.38 g/mol, XLogP of 3.97, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-ethenyl-4-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 90383971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).