[4-[[(1S,4S)-5-ethenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl] acetate

C16H20N2O2 — CID 151941436

IUPAC[4-[[(1S,4S)-5-ethenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl] acetate
SMILESC=CN1C[C@@H]2C[C@H]1CN2Cc1ccc(OC(C)=O)cc1
InChIInChI=1S/C16H20N2O2/c1-3-17-10-15-8-14(17)11-18(15)9-13-4-6-16(7-5-13)20-12(2)19/h3-7,14-15H,1,8-11H2,2H3/t14-,15-/m0/s1
InChIKeyTUTKPPYTTLRKRJ-GJZGRUSLSA-N
MW272.35 g/mol
LogP2.01
Rot. Bonds4

About [4-[[(1S,4S)-5-ethenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl] acetate

[4-[[(1S,4S)-5-ethenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl] acetate (PubChem CID 151941436) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is [4-[[(1S,4S)-5-ethenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[(1S,4S)-5-ethenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl] acetate
PubChem CID151941436
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Name[4-[[(1S,4S)-5-ethenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl] acetate
SMILESC=CN1C[C@@H]2C[C@H]1CN2Cc1ccc(OC(C)=O)cc1
InChIInChI=1S/C16H20N2O2/c1-3-17-10-15-8-14(17)11-18(15)9-13-4-6-16(7-5-13)20-12(2)19/h3-7,14-15H,1,8-11H2,2H3/t14-,15-/m0/s1
InChIKeyTUTKPPYTTLRKRJ-GJZGRUSLSA-N
XLogP2.01
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[(1S,4S)-5-ethenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl] acetate?
The IUPAC name of [4-[[(1S,4S)-5-ethenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl] acetate (CID 151941436) is [4-[[(1S,4S)-5-ethenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl] acetate.
What is the SMILES notation for [4-[[(1S,4S)-5-ethenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl] acetate?
The canonical SMILES for [4-[[(1S,4S)-5-ethenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl] acetate is C=CN1C[C@@H]2C[C@H]1CN2Cc1ccc(OC(C)=O)cc1.
What is the InChIKey of [4-[[(1S,4S)-5-ethenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl] acetate?
The InChIKey is TUTKPPYTTLRKRJ-GJZGRUSLSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-3-17-10-15-8-14(17)11-18(15)9-13-4-6-16(7-5-13)20-12(2)19/h3-7,14-15H,1,8-11H2,2H3/t14-,15-/m0/s1.
What are the key properties of [4-[[(1S,4S)-5-ethenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl] acetate?
[4-[[(1S,4S)-5-ethenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl] acetate has a molecular weight of 272.35 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(1S,4S)-5-ethenyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl] acetate is sourced from PubChem (CID 151941436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).