tert-butyl (2S,3R)-3-amino-2-benzyl-5-prop-2-enylpyrrolidine-1-carboxylate

C19H28N2O2 — CID 59301158

IUPACtert-butyl (2S,3R)-3-amino-2-benzyl-5-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CCC1C[C@@H](N)[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O2/c1-5-9-15-13-16(20)17(12-14-10-7-6-8-11-14)21(15)18(22)23-19(2,3)4/h5-8,10-11,15-17H,1,9,12-13,20H2,2-4H3/t15?,16-,17+/m1/s1
InChIKeyUFLBTXXXUZTOFV-FGJGXXMFSA-N
MW316.44 g/mol
LogP3.51
Rot. Bonds4

About tert-butyl (2S,3R)-3-amino-2-benzyl-5-prop-2-enylpyrrolidine-1-carboxylate

tert-butyl (2S,3R)-3-amino-2-benzyl-5-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 59301158) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is tert-butyl (2S,3R)-3-amino-2-benzyl-5-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-3-amino-2-benzyl-5-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID59301158
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Nametert-butyl (2S,3R)-3-amino-2-benzyl-5-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CCC1C[C@@H](N)[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O2/c1-5-9-15-13-16(20)17(12-14-10-7-6-8-11-14)21(15)18(22)23-19(2,3)4/h5-8,10-11,15-17H,1,9,12-13,20H2,2-4H3/t15?,16-,17+/m1/s1
InChIKeyUFLBTXXXUZTOFV-FGJGXXMFSA-N
XLogP3.51
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-3-amino-2-benzyl-5-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-3-amino-2-benzyl-5-prop-2-enylpyrrolidine-1-carboxylate (CID 59301158) is tert-butyl (2S,3R)-3-amino-2-benzyl-5-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-3-amino-2-benzyl-5-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-3-amino-2-benzyl-5-prop-2-enylpyrrolidine-1-carboxylate is C=CCC1C[C@@H](N)[C@H](Cc2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-3-amino-2-benzyl-5-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is UFLBTXXXUZTOFV-FGJGXXMFSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-5-9-15-13-16(20)17(12-14-10-7-6-8-11-14)21(15)18(22)23-19(2,3)4/h5-8,10-11,15-17H,1,9,12-13,20H2,2-4H3/t15?,16-,17+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-3-amino-2-benzyl-5-prop-2-enylpyrrolidine-1-carboxylate?
tert-butyl (2S,3R)-3-amino-2-benzyl-5-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 316.44 g/mol, XLogP of 3.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-3-amino-2-benzyl-5-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 59301158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).