phenacyl (4S)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate

C16H18N4O3 — CID 155033630

IUPACphenacyl (4S)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CC[C@H]1CNCC1(N=[N+]=[N-])C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C16H18N4O3/c1-2-6-13-9-18-11-16(13,19-20-17)15(22)23-10-14(21)12-7-4-3-5-8-12/h2-5,7-8,13,18H,1,6,9-11H2/t13-,16?/m0/s1
InChIKeyZTFSPJZREUVHIO-KNVGNIICSA-N
MW314.34 g/mol
LogP2.26
Rot. Bonds7

About phenacyl (4S)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate

phenacyl (4S)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate (PubChem CID 155033630) has the molecular formula C16H18N4O3 and a molecular weight of 314.34 g/mol. Its IUPAC name is phenacyl (4S)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Namephenacyl (4S)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate
PubChem CID155033630
Molecular FormulaC16H18N4O3
Molecular Weight314.34 g/mol
Exact Mass314.14
IUPAC Namephenacyl (4S)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CC[C@H]1CNCC1(N=[N+]=[N-])C(=O)OCC(=O)c1ccccc1
InChIInChI=1S/C16H18N4O3/c1-2-6-13-9-18-11-16(13,19-20-17)15(22)23-10-14(21)12-7-4-3-5-8-12/h2-5,7-8,13,18H,1,6,9-11H2/t13-,16?/m0/s1
InChIKeyZTFSPJZREUVHIO-KNVGNIICSA-N
XLogP2.26
TPSA104.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of phenacyl (4S)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate?
The IUPAC name of phenacyl (4S)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate (CID 155033630) is phenacyl (4S)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate.
What is the SMILES notation for phenacyl (4S)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate?
The canonical SMILES for phenacyl (4S)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate is C=CC[C@H]1CNCC1(N=[N+]=[N-])C(=O)OCC(=O)c1ccccc1.
What is the InChIKey of phenacyl (4S)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate?
The InChIKey is ZTFSPJZREUVHIO-KNVGNIICSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-2-6-13-9-18-11-16(13,19-20-17)15(22)23-10-14(21)12-7-4-3-5-8-12/h2-5,7-8,13,18H,1,6,9-11H2/t13-,16?/m0/s1.
What are the key properties of phenacyl (4S)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate?
phenacyl (4S)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl (4S)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate is sourced from PubChem (CID 155033630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).