benzyl 3-(4-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-7-yl)propanoate

C17H23NO4 — CID 15093918

IUPACbenzyl 3-(4-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-7-yl)propanoate
SMILESCC1CC2CC(CO1)ON2CCC(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO4/c1-13-9-15-10-16(12-20-13)22-18(15)8-7-17(19)21-11-14-5-3-2-4-6-14/h2-6,13,15-16H,7-12H2,1H3
InChIKeyQUYTXEWJGTZWFD-UHFFFAOYSA-N
MW305.37 g/mol
LogP2.30
Rot. Bonds5

About benzyl 3-(4-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-7-yl)propanoate

benzyl 3-(4-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-7-yl)propanoate (PubChem CID 15093918) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is benzyl 3-(4-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-7-yl)propanoate.

Molecular Properties

Compound Namebenzyl 3-(4-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-7-yl)propanoate
PubChem CID15093918
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namebenzyl 3-(4-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-7-yl)propanoate
SMILESCC1CC2CC(CO1)ON2CCC(=O)OCc1ccccc1
InChIInChI=1S/C17H23NO4/c1-13-9-15-10-16(12-20-13)22-18(15)8-7-17(19)21-11-14-5-3-2-4-6-14/h2-6,13,15-16H,7-12H2,1H3
InChIKeyQUYTXEWJGTZWFD-UHFFFAOYSA-N
XLogP2.30
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 3-[(3aR,6R,7aR)-6-methyl-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazol-1-yl]propanoate
CID 15093915
benzyl 3-[(3aR,6R,7aS)-6-methyl-3,3a,4,6,7,7a-hexahydropyrano[4,3-c][1,2]oxazol-1-yl]propanoate
CID 15093917

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(4-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-7-yl)propanoate?
The IUPAC name of benzyl 3-(4-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-7-yl)propanoate (CID 15093918) is benzyl 3-(4-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-7-yl)propanoate.
What is the SMILES notation for benzyl 3-(4-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-7-yl)propanoate?
The canonical SMILES for benzyl 3-(4-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-7-yl)propanoate is CC1CC2CC(CO1)ON2CCC(=O)OCc1ccccc1.
What is the InChIKey of benzyl 3-(4-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-7-yl)propanoate?
The InChIKey is QUYTXEWJGTZWFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4/c1-13-9-15-10-16(12-20-13)22-18(15)8-7-17(19)21-11-14-5-3-2-4-6-14/h2-6,13,15-16H,7-12H2,1H3.
What are the key properties of benzyl 3-(4-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-7-yl)propanoate?
benzyl 3-(4-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-7-yl)propanoate has a molecular weight of 305.37 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(4-methyl-3,8-dioxa-7-azabicyclo[4.2.1]nonan-7-yl)propanoate is sourced from PubChem (CID 15093918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).