benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate

C18H20N2O2 — CID 59730574

IUPACbenzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
SMILESN[C@@H]1CCN(C(=O)OCc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C18H20N2O2/c19-16-11-12-20(17(16)15-9-5-2-6-10-15)18(21)22-13-14-7-3-1-4-8-14/h1-10,16-17H,11-13,19H2/t16-,17+/m1/s1
InChIKeyVSIGZGUKHCRXJW-SJORKVTESA-N
MW296.37 g/mol
LogP3.10
Rot. Bonds3

About benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate

benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate (PubChem CID 59730574) has the molecular formula C18H20N2O2 and a molecular weight of 296.37 g/mol. Its IUPAC name is benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
PubChem CID59730574
Molecular FormulaC18H20N2O2
Molecular Weight296.37 g/mol
Exact Mass296.15
IUPAC Namebenzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
SMILESN[C@@H]1CCN(C(=O)OCc2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C18H20N2O2/c19-16-11-12-20(17(16)15-9-5-2-6-10-15)18(21)22-13-14-7-3-1-4-8-14/h1-10,16-17H,11-13,19H2/t16-,17+/m1/s1
InChIKeyVSIGZGUKHCRXJW-SJORKVTESA-N
XLogP3.10
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (2R,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate
CID 56926800
benzyl (2S,3R)-3-(hydroxymethyl)-2-phenylpyrrolidine-1-carboxylate
CID 167736790
benzyl 3-amino-5-(hydroxymethyl)-2-phenylpiperidine-1-carboxylate
CID 54001762
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
benzyl (1S,5R)-7-oxo-2,6-diazabicyclo[3.2.0]heptane-2-carboxylate
CID 10658069
(2S,3R)-3-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 102266655
benzyl 3-(aminomethyl)-2-(3-fluorophenyl)pyrrolidine-1-carboxylate
CID 83855504
benzyl (2S,4R)-4-fluoro-2-phenylpiperidine-1-carboxylate
CID 140925152
benzyl (3aS,9bS)-4-phenyl-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinoline-1-carboxylate
CID 15418278
benzyl (2S,3R)-3-amino-2-methylpiperidine-1-carboxylate
CID 67432326
benzyl 3-(aminomethyl)-2-(2-fluorophenyl)pyrrolidine-1-carboxylate
CID 83855434
benzyl (2R)-2-ethynylazetidine-1-carboxylate
CID 157287353

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate (CID 59730574) is benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate is N[C@@H]1CCN(C(=O)OCc2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate?
The InChIKey is VSIGZGUKHCRXJW-SJORKVTESA-N. The full InChI is InChI=1S/C18H20N2O2/c19-16-11-12-20(17(16)15-9-5-2-6-10-15)18(21)22-13-14-7-3-1-4-8-14/h1-10,16-17H,11-13,19H2/t16-,17+/m1/s1.
What are the key properties of benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate?
benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate has a molecular weight of 296.37 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-3-amino-2-phenylpyrrolidine-1-carboxylate is sourced from PubChem (CID 59730574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).