benzyl 7-propyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C18H25NO3 — CID 171951286

IUPACbenzyl 7-propyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCCC1CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO3/c1-2-6-15-9-16-12-21-13-17(10-15)19(16)18(20)22-11-14-7-4-3-5-8-14/h3-5,7-8,15-17H,2,6,9-13H2,1H3
InChIKeyXQLHCQFQILKQLV-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.60
Rot. Bonds4

About benzyl 7-propyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 7-propyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171951286) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is benzyl 7-propyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-propyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171951286
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Namebenzyl 7-propyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCCC1CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO3/c1-2-6-15-9-16-12-21-13-17(10-15)19(16)18(20)22-11-14-7-4-3-5-8-14/h3-5,7-8,15-17H,2,6,9-13H2,1H3
InChIKeyXQLHCQFQILKQLV-UHFFFAOYSA-N
XLogP3.60
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (1R,5S)-7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396085
benzyl 7-(2-ethoxy-2-oxoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171937213
benzyl 7-carbamoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936378
benzyl 7-tridecanoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943344
benzyl 3-hydroxy-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate
CID 171937034
benzyl 7-(2-methylbut-2-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938281
benzyl 7-(3-methylbut-2-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938328
benzyl 7-(3-methoxypropanoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938209
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936690
benzyl 7-(2,6-diethyl-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949708
benzyl 7-(4-methylpent-3-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938643
benzyl 7-(3-fluoro-2-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944847

Frequently Asked Questions

What is the IUPAC name of benzyl 7-propyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 7-propyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171951286) is benzyl 7-propyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 7-propyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 7-propyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CCCC1CC2COCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-propyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is XQLHCQFQILKQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/c1-2-6-15-9-16-12-21-13-17(10-15)19(16)18(20)22-11-14-7-4-3-5-8-14/h3-5,7-8,15-17H,2,6,9-13H2,1H3.
What are the key properties of benzyl 7-propyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 7-propyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-propyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171951286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).