benzyl 7-(2-ethoxy-2-oxoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

C19H25NO5 — CID 171937213

IUPACbenzyl 7-(2-ethoxy-2-oxoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCOC(=O)CC1CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C19H25NO5/c1-2-24-18(21)10-15-8-16-12-23-13-17(9-15)20(16)19(22)25-11-14-6-4-3-5-7-14/h3-7,15-17H,2,8-13H2,1H3
InChIKeyDYYUVHNCDSBAMR-UHFFFAOYSA-N
MW347.41 g/mol
LogP2.76
Rot. Bonds5

About benzyl 7-(2-ethoxy-2-oxoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate

benzyl 7-(2-ethoxy-2-oxoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (PubChem CID 171937213) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is benzyl 7-(2-ethoxy-2-oxoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.

Molecular Properties

Compound Namebenzyl 7-(2-ethoxy-2-oxoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
PubChem CID171937213
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Namebenzyl 7-(2-ethoxy-2-oxoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
SMILESCCOC(=O)CC1CC2COCC(C1)N2C(=O)OCc1ccccc1
InChIInChI=1S/C19H25NO5/c1-2-24-18(21)10-15-8-16-12-23-13-17(9-15)20(16)19(22)25-11-14-6-4-3-5-7-14/h3-7,15-17H,2,8-13H2,1H3
InChIKeyDYYUVHNCDSBAMR-UHFFFAOYSA-N
XLogP2.76
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 7-propyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171951286
benzyl (1R,5S)-7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 135396085
9-O-benzyl 7-O-ethyl 7-amino-3-oxa-9-azabicyclo[3.3.1]nonane-7,9-dicarboxylate
CID 171936401
benzyl 7-carbamoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936378
benzyl (3R)-3-(4-bromophenyl)-5-(2-ethoxy-2-oxoethyl)morpholine-4-carboxylate
CID 122428171
benzyl 3-hydroxy-8-oxa-10-azabicyclo[4.3.1]decane-10-carboxylate
CID 171937034
benzyl 7-(2,6-diethyl-4-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171949708
benzyl 7-tridecanoyl-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171943344
benzyl 7-(3-fluoro-2-methylbenzoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171944847
benzyl 7-(3-methylbut-2-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938328
benzyl 7-(2-methylbut-2-enoyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171938281
benzyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171936690

Frequently Asked Questions

What is the IUPAC name of benzyl 7-(2-ethoxy-2-oxoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The IUPAC name of benzyl 7-(2-ethoxy-2-oxoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate (CID 171937213) is benzyl 7-(2-ethoxy-2-oxoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate.
What is the SMILES notation for benzyl 7-(2-ethoxy-2-oxoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The canonical SMILES for benzyl 7-(2-ethoxy-2-oxoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is CCOC(=O)CC1CC2COCC(C1)N2C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 7-(2-ethoxy-2-oxoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
The InChIKey is DYYUVHNCDSBAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-2-24-18(21)10-15-8-16-12-23-13-17(9-15)20(16)19(22)25-11-14-6-4-3-5-7-14/h3-7,15-17H,2,8-13H2,1H3.
What are the key properties of benzyl 7-(2-ethoxy-2-oxoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate?
benzyl 7-(2-ethoxy-2-oxoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate has a molecular weight of 347.41 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 7-(2-ethoxy-2-oxoethyl)-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate is sourced from PubChem (CID 171937213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).