[(1R)-1-phenylethyl] (3S,4R)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate

C16H20N4O2 — CID 155627409

IUPAC[(1R)-1-phenylethyl] (3S,4R)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CC[C@@H]1CNC[C@]1(N=[N+]=[N-])C(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C16H20N4O2/c1-3-7-14-10-18-11-16(14,19-20-17)15(21)22-12(2)13-8-5-4-6-9-13/h3-6,8-9,12,14,18H,1,7,10-11H2,2H3/t12-,14-,16-/m1/s1
InChIKeyPEWGRJKLAHUGHZ-XNRPHZJLSA-N
MW300.36 g/mol
LogP3.14
Rot. Bonds6

About [(1R)-1-phenylethyl] (3S,4R)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate

[(1R)-1-phenylethyl] (3S,4R)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate (PubChem CID 155627409) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] (3S,4R)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] (3S,4R)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate
PubChem CID155627409
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name[(1R)-1-phenylethyl] (3S,4R)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate
SMILESC=CC[C@@H]1CNC[C@]1(N=[N+]=[N-])C(=O)O[C@H](C)c1ccccc1
InChIInChI=1S/C16H20N4O2/c1-3-7-14-10-18-11-16(14,19-20-17)15(21)22-12(2)13-8-5-4-6-9-13/h3-6,8-9,12,14,18H,1,7,10-11H2,2H3/t12-,14-,16-/m1/s1
InChIKeyPEWGRJKLAHUGHZ-XNRPHZJLSA-N
XLogP3.14
TPSA87.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

[(1R)-1-phenylethyl] (3S,4R)-3-methyl-4-prop-2-enylpyrrolidine-3-carboxylate
CID 155056332
phenacyl (3R,4S)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate
CID 118216035
[(1R)-1-phenylethyl] (3S,4R)-3-azido-1-(dibenzylcarbamoylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate
CID 175775333
[(1R)-1-phenylethyl] (3R,4S)-3-azido-1-[ethyl-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]sulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
CID 164837590
trans-benzyl (1S,2R)-1-azido-2-prop-2-enylcyclopentane-1-carboxylate
CID 167654559
benzyl (3R,4S)-3-amino-4-prop-2-enylpyrrolidine-3-carboxylate
CID 166951895
benzyl (2S,3R,4R)-1-azido-3,4-dimethyl-2-prop-2-enylcyclopentane-1-carboxylate
CID 146282540
1-phenylethyl N-prop-2-enylcarbamate
CID 67912904
benzyl (3S,4R)-3-azido-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
CID 175775350
1-phenylethyl prop-2-enoate
CID 175321764
(3R,4S)-3-azido-4-prop-2-enylpyrrolidine-1,3-dicarboxylic acid
CID 129072489
benzyl (3S,4R)-3-azido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
CID 175774895

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] (3S,4R)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate?
The IUPAC name of [(1R)-1-phenylethyl] (3S,4R)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate (CID 155627409) is [(1R)-1-phenylethyl] (3S,4R)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate.
What is the SMILES notation for [(1R)-1-phenylethyl] (3S,4R)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate?
The canonical SMILES for [(1R)-1-phenylethyl] (3S,4R)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate is C=CC[C@@H]1CNC[C@]1(N=[N+]=[N-])C(=O)O[C@H](C)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] (3S,4R)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate?
The InChIKey is PEWGRJKLAHUGHZ-XNRPHZJLSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-3-7-14-10-18-11-16(14,19-20-17)15(21)22-12(2)13-8-5-4-6-9-13/h3-6,8-9,12,14,18H,1,7,10-11H2,2H3/t12-,14-,16-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] (3S,4R)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate?
[(1R)-1-phenylethyl] (3S,4R)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] (3S,4R)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate is sourced from PubChem (CID 155627409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).