tert-butyl (2R,4R,5S)-1-benzyl-5-ethenyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate

C27H34N2O4 — CID 57004878

IUPACtert-butyl (2R,4R,5S)-1-benzyl-5-ethenyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate
SMILESC=C[C@H]1[C@H](N(C)C(=O)OCc2ccccc2)C[C@H](C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C27H34N2O4/c1-6-22-23(28(5)26(31)32-19-21-15-11-8-12-16-21)17-24(25(30)33-27(2,3)4)29(22)18-20-13-9-7-10-14-20/h6-16,22-24H,1,17-19H2,2-5H3/t22-,23+,24+/m0/s1
InChIKeyGDTIWBOGAQCOKR-RBZQAINGSA-N
MW450.58 g/mol
LogP4.79
Rot. Bonds7

About tert-butyl (2R,4R,5S)-1-benzyl-5-ethenyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate

tert-butyl (2R,4R,5S)-1-benzyl-5-ethenyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate (PubChem CID 57004878) has the molecular formula C27H34N2O4 and a molecular weight of 450.58 g/mol. Its IUPAC name is tert-butyl (2R,4R,5S)-1-benzyl-5-ethenyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,4R,5S)-1-benzyl-5-ethenyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate
PubChem CID57004878
Molecular FormulaC27H34N2O4
Molecular Weight450.58 g/mol
Exact Mass450.25
IUPAC Nametert-butyl (2R,4R,5S)-1-benzyl-5-ethenyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate
SMILESC=C[C@H]1[C@H](N(C)C(=O)OCc2ccccc2)C[C@H](C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C27H34N2O4/c1-6-22-23(28(5)26(31)32-19-21-15-11-8-12-16-21)17-24(25(30)33-27(2,3)4)29(22)18-20-13-9-7-10-14-20/h6-16,22-24H,1,17-19H2,2-5H3/t22-,23+,24+/m0/s1
InChIKeyGDTIWBOGAQCOKR-RBZQAINGSA-N
XLogP4.79
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.58
LogP ≤ 54.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2R,4R,5S)-1-benzyl-5-ethenyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,4R,5S)-1-benzyl-5-ethenyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate (CID 57004878) is tert-butyl (2R,4R,5S)-1-benzyl-5-ethenyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,4R,5S)-1-benzyl-5-ethenyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,4R,5S)-1-benzyl-5-ethenyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate is C=C[C@H]1[C@H](N(C)C(=O)OCc2ccccc2)C[C@H](C(=O)OC(C)(C)C)N1Cc1ccccc1.
What is the InChIKey of tert-butyl (2R,4R,5S)-1-benzyl-5-ethenyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate?
The InChIKey is GDTIWBOGAQCOKR-RBZQAINGSA-N. The full InChI is InChI=1S/C27H34N2O4/c1-6-22-23(28(5)26(31)32-19-21-15-11-8-12-16-21)17-24(25(30)33-27(2,3)4)29(22)18-20-13-9-7-10-14-20/h6-16,22-24H,1,17-19H2,2-5H3/t22-,23+,24+/m0/s1.
What are the key properties of tert-butyl (2R,4R,5S)-1-benzyl-5-ethenyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate?
tert-butyl (2R,4R,5S)-1-benzyl-5-ethenyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate has a molecular weight of 450.58 g/mol, XLogP of 4.79, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,4R,5S)-1-benzyl-5-ethenyl-4-[methyl(phenylmethoxycarbonyl)amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 57004878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).