tert-butyl (2R,5S)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate

C19H27NO3 — CID 11415866

IUPACtert-butyl (2R,5S)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate
SMILESC=C[C@H]1C(CO)C[C@H](C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C19H27NO3/c1-5-16-15(13-21)11-17(18(22)23-19(2,3)4)20(16)12-14-9-7-6-8-10-14/h5-10,15-17,21H,1,11-13H2,2-4H3/t15?,16-,17+/m0/s1
InChIKeyBDQGRNXLZLHCNI-LRUHZDSUSA-N
MW317.43 g/mol
LogP2.77
Rot. Bonds5

About tert-butyl (2R,5S)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate

tert-butyl (2R,5S)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate (PubChem CID 11415866) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is tert-butyl (2R,5S)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate
PubChem CID11415866
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Nametert-butyl (2R,5S)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate
SMILESC=C[C@H]1C(CO)C[C@H](C(=O)OC(C)(C)C)N1Cc1ccccc1
InChIInChI=1S/C19H27NO3/c1-5-16-15(13-21)11-17(18(22)23-19(2,3)4)20(16)12-14-9-7-6-8-10-14/h5-10,15-17,21H,1,11-13H2,2-4H3/t15?,16-,17+/m0/s1
InChIKeyBDQGRNXLZLHCNI-LRUHZDSUSA-N
XLogP2.77
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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,5S)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate (CID 11415866) is tert-butyl (2R,5S)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate is C=C[C@H]1C(CO)C[C@H](C(=O)OC(C)(C)C)N1Cc1ccccc1.
What is the InChIKey of tert-butyl (2R,5S)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate?
The InChIKey is BDQGRNXLZLHCNI-LRUHZDSUSA-N. The full InChI is InChI=1S/C19H27NO3/c1-5-16-15(13-21)11-17(18(22)23-19(2,3)4)20(16)12-14-9-7-6-8-10-14/h5-10,15-17,21H,1,11-13H2,2-4H3/t15?,16-,17+/m0/s1.
What are the key properties of tert-butyl (2R,5S)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate?
tert-butyl (2R,5S)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate has a molecular weight of 317.43 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-1-benzyl-5-ethenyl-4-(hydroxymethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 11415866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).