benzyl 5-acetyloxy-3-phenyl-2-azabicyclo[2.1.1]hexane-2-carboxylate

C21H21NO4 — CID 45357740

IUPACbenzyl 5-acetyloxy-3-phenyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(=O)OC1C2CC1N(C(=O)OCc1ccccc1)C2c1ccccc1
InChIInChI=1S/C21H21NO4/c1-14(23)26-20-17-12-18(20)22(19(17)16-10-6-3-7-11-16)21(24)25-13-15-8-4-2-5-9-15/h2-11,17-20H,12-13H2,1H3
InChIKeyGIHDMOOCMLSQFW-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.70
Rot. Bonds4

About benzyl 5-acetyloxy-3-phenyl-2-azabicyclo[2.1.1]hexane-2-carboxylate

benzyl 5-acetyloxy-3-phenyl-2-azabicyclo[2.1.1]hexane-2-carboxylate (PubChem CID 45357740) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is benzyl 5-acetyloxy-3-phenyl-2-azabicyclo[2.1.1]hexane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-acetyloxy-3-phenyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
PubChem CID45357740
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Namebenzyl 5-acetyloxy-3-phenyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
SMILESCC(=O)OC1C2CC1N(C(=O)OCc1ccccc1)C2c1ccccc1
InChIInChI=1S/C21H21NO4/c1-14(23)26-20-17-12-18(20)22(19(17)16-10-6-3-7-11-16)21(24)25-13-15-8-4-2-5-9-15/h2-11,17-20H,12-13H2,1H3
InChIKeyGIHDMOOCMLSQFW-UHFFFAOYSA-N
XLogP3.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-acetyloxy-3-phenyl-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The IUPAC name of benzyl 5-acetyloxy-3-phenyl-2-azabicyclo[2.1.1]hexane-2-carboxylate (CID 45357740) is benzyl 5-acetyloxy-3-phenyl-2-azabicyclo[2.1.1]hexane-2-carboxylate.
What is the SMILES notation for benzyl 5-acetyloxy-3-phenyl-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The canonical SMILES for benzyl 5-acetyloxy-3-phenyl-2-azabicyclo[2.1.1]hexane-2-carboxylate is CC(=O)OC1C2CC1N(C(=O)OCc1ccccc1)C2c1ccccc1.
What is the InChIKey of benzyl 5-acetyloxy-3-phenyl-2-azabicyclo[2.1.1]hexane-2-carboxylate?
The InChIKey is GIHDMOOCMLSQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-14(23)26-20-17-12-18(20)22(19(17)16-10-6-3-7-11-16)21(24)25-13-15-8-4-2-5-9-15/h2-11,17-20H,12-13H2,1H3.
What are the key properties of benzyl 5-acetyloxy-3-phenyl-2-azabicyclo[2.1.1]hexane-2-carboxylate?
benzyl 5-acetyloxy-3-phenyl-2-azabicyclo[2.1.1]hexane-2-carboxylate has a molecular weight of 351.40 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-acetyloxy-3-phenyl-2-azabicyclo[2.1.1]hexane-2-carboxylate is sourced from PubChem (CID 45357740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).