trans-benzyl (1S,2R)-1-azido-2-prop-2-enylcyclopentane-1-carboxylate

C16H19N3O2 — CID 167654559

IUPACtrans-benzyl (1S,2R)-1-azido-2-prop-2-enylcyclopentane-1-carboxylate
SMILESC=CC[C@H]1CCC[C@@]1(N=[N+]=[N-])C(=O)OCc1ccccc1
InChIInChI=1S/C16H19N3O2/c1-2-7-14-10-6-11-16(14,18-19-17)15(20)21-12-13-8-4-3-5-9-13/h2-5,8-9,14H,1,6-7,10-12H2/t14-,16-/m0/s1
InChIKeyRBJVZKHFJZAORP-HOCLYGCPSA-N
MW285.35 g/mol
LogP4.16
Rot. Bonds6

About trans-benzyl (1S,2R)-1-azido-2-prop-2-enylcyclopentane-1-carboxylate

trans-benzyl (1S,2R)-1-azido-2-prop-2-enylcyclopentane-1-carboxylate (PubChem CID 167654559) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is trans-benzyl (1S,2R)-1-azido-2-prop-2-enylcyclopentane-1-carboxylate.

Molecular Properties

Compound Nametrans-benzyl (1S,2R)-1-azido-2-prop-2-enylcyclopentane-1-carboxylate
PubChem CID167654559
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Nametrans-benzyl (1S,2R)-1-azido-2-prop-2-enylcyclopentane-1-carboxylate
SMILESC=CC[C@H]1CCC[C@@]1(N=[N+]=[N-])C(=O)OCc1ccccc1
InChIInChI=1S/C16H19N3O2/c1-2-7-14-10-6-11-16(14,18-19-17)15(20)21-12-13-8-4-3-5-9-13/h2-5,8-9,14H,1,6-7,10-12H2/t14-,16-/m0/s1
InChIKeyRBJVZKHFJZAORP-HOCLYGCPSA-N
XLogP4.16
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

benzyl (2S,3R,4R)-1-azido-3,4-dimethyl-2-prop-2-enylcyclopentane-1-carboxylate
CID 146282540
benzyl (4S)-3-azido-1-(2-phenylmethoxyethylsulfamoyl)-4-prop-2-enylpyrrolidine-3-carboxylate
CID 155204849
benzyl (3S,4R)-3-azido-1-[(2-hydroxy-2-methylpropyl)sulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
CID 175775350
benzyl (3S,4R)-3-azido-1-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]-4-prop-2-enylpyrrolidine-3-carboxylate
CID 175774895
phenacyl (3R,4S)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate
CID 118216035
benzyl (3R,4S)-3-amino-4-prop-2-enylpyrrolidine-3-carboxylate
CID 166951895
benzyl (3R,4S)-3-amino-4-prop-2-enyl-1-sulfamoylpyrrolidine-3-carboxylate
CID 155204762
[(1R)-1-phenylethyl] (3S,4R)-3-azido-4-prop-2-enylpyrrolidine-3-carboxylate
CID 155627409
benzyl (1S)-2-oxo-1-prop-2-enylcyclohexane-1-carboxylate
CID 15315569
benzyl (3R,4S)-1-[(2S)-2-aminopropanoyl]-3-azido-4-butylpyrrolidine-3-carboxylate
CID 129088378
benzyl 3-azido-3-phenylazetidine-1-carboxylate
CID 134985585
benzyl (1R)-1-acetyl-2-methylidenecycloheptane-1-carboxylate
CID 134848518

Frequently Asked Questions

What is the IUPAC name of trans-benzyl (1S,2R)-1-azido-2-prop-2-enylcyclopentane-1-carboxylate?
The IUPAC name of trans-benzyl (1S,2R)-1-azido-2-prop-2-enylcyclopentane-1-carboxylate (CID 167654559) is trans-benzyl (1S,2R)-1-azido-2-prop-2-enylcyclopentane-1-carboxylate.
What is the SMILES notation for trans-benzyl (1S,2R)-1-azido-2-prop-2-enylcyclopentane-1-carboxylate?
The canonical SMILES for trans-benzyl (1S,2R)-1-azido-2-prop-2-enylcyclopentane-1-carboxylate is C=CC[C@H]1CCC[C@@]1(N=[N+]=[N-])C(=O)OCc1ccccc1.
What is the InChIKey of trans-benzyl (1S,2R)-1-azido-2-prop-2-enylcyclopentane-1-carboxylate?
The InChIKey is RBJVZKHFJZAORP-HOCLYGCPSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-2-7-14-10-6-11-16(14,18-19-17)15(20)21-12-13-8-4-3-5-9-13/h2-5,8-9,14H,1,6-7,10-12H2/t14-,16-/m0/s1.
What are the key properties of trans-benzyl (1S,2R)-1-azido-2-prop-2-enylcyclopentane-1-carboxylate?
trans-benzyl (1S,2R)-1-azido-2-prop-2-enylcyclopentane-1-carboxylate has a molecular weight of 285.35 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-benzyl (1S,2R)-1-azido-2-prop-2-enylcyclopentane-1-carboxylate is sourced from PubChem (CID 167654559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).