N-benzyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide

C17H24N2O3 — CID 11748727

IUPACN-benzyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1/C=[N+](\[O-])Cc1ccccc1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(20)19-11-7-10-15(19)13-18(21)12-14-8-5-4-6-9-14/h4-6,8-9,13,15H,7,10-12H2,1-3H3/b18-13-/t15-/m0/s1
InChIKeyJIUQPCYGCGOSCH-LUJRCDHRSA-N
MW304.39 g/mol
LogP3.17
Rot. Bonds3

About N-benzyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide

N-benzyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide (PubChem CID 11748727) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is N-benzyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide.

Molecular Properties

Compound NameN-benzyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide
PubChem CID11748727
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC NameN-benzyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1/C=[N+](\[O-])Cc1ccccc1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(20)19-11-7-10-15(19)13-18(21)12-14-8-5-4-6-9-14/h4-6,8-9,13,15H,7,10-12H2,1-3H3/b18-13-/t15-/m0/s1
InChIKeyJIUQPCYGCGOSCH-LUJRCDHRSA-N
XLogP3.17
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(R)-N-Boc-2-phenylpyrrolidine
CID 24859471
tert-Butyl 5-phenyl-4,5-dihydro-1H-pyrazole-1-carboxylate
CID 395344
Tert-butyl 2-phenylpyrrolidine-1-carboxylate
CID 3772557
tert-butyl (2S)-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate
CID 11242774
(S)-tert-Butyl 2-phenylpyrrolidine-1-carboxylate
CID 10999368
N-benzyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethanimine oxide
CID 11097426
tert-butyl (E)-2-(3-phenylallyl)pyrrolidine-1-carboxylate
CID 12181718
Tert-butyl 2-(3-phenylprop-2-enyl)pyrrolidine-1-carboxylate
CID 53679757
tert-butyl (2S)-2-[(1S)-1-[benzyl(hydroxy)amino]ethyl]pyrrolidine-1-carboxylate
CID 88041450
Tert-butyl 2-ethenyl-5-phenylpyrrolidine-1-carboxylate
CID 90383964
Tert-butyl 2,2-dimethyl-5-phenylpyrrolidine-1-carboxylate
CID 90383968
1-benzyl-3-(N-BOC-N-(2-fluoroethyl)amino)pyrrolidine
CID 19691421

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide?
The IUPAC name of N-benzyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide (CID 11748727) is N-benzyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide.
What is the SMILES notation for N-benzyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide?
The canonical SMILES for N-benzyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide is CC(C)(C)OC(=O)N1CCC[C@H]1/C=[N+](\[O-])Cc1ccccc1.
What is the InChIKey of N-benzyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide?
The InChIKey is JIUQPCYGCGOSCH-LUJRCDHRSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-17(2,3)22-16(20)19-11-7-10-15(19)13-18(21)12-14-8-5-4-6-9-14/h4-6,8-9,13,15H,7,10-12H2,1-3H3/b18-13-/t15-/m0/s1.
What are the key properties of N-benzyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide?
N-benzyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide has a molecular weight of 304.39 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methanimine oxide is sourced from PubChem (CID 11748727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).