benzyl (1R,3S,4S,7R)-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

C21H23NO5 — CID 14523421

IUPACbenzyl (1R,3S,4S,7R)-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
SMILESCO[C@H]1O[C@@H]2CN(C(=O)OCc3ccccc3)[C@H]1[C@H]2OCc1ccccc1
InChIInChI=1S/C21H23NO5/c1-24-20-18-19(25-13-15-8-4-2-5-9-15)17(27-20)12-22(18)21(23)26-14-16-10-6-3-7-11-16/h2-11,17-20H,12-14H2,1H3/t17-,18+,19+,20+/m1/s1
InChIKeyCIBUPMJXAMUPNY-FYQPLNBISA-N
MW369.42 g/mol
LogP2.96
Rot. Bonds6

About benzyl (1R,3S,4S,7R)-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate

benzyl (1R,3S,4S,7R)-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate (PubChem CID 14523421) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is benzyl (1R,3S,4S,7R)-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,3S,4S,7R)-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
PubChem CID14523421
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Namebenzyl (1R,3S,4S,7R)-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate
SMILESCO[C@H]1O[C@@H]2CN(C(=O)OCc3ccccc3)[C@H]1[C@H]2OCc1ccccc1
InChIInChI=1S/C21H23NO5/c1-24-20-18-19(25-13-15-8-4-2-5-9-15)17(27-20)12-22(18)21(23)26-14-16-10-6-3-7-11-16/h2-11,17-20H,12-14H2,1H3/t17-,18+,19+,20+/m1/s1
InChIKeyCIBUPMJXAMUPNY-FYQPLNBISA-N
XLogP2.96
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (2S,3R,4R,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxane-2-carboxylate
CID 171395752
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CID 168975628
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
dibenzyl (3S,6R)-8-methyl-2-oxo-7-oxa-1,4-diazatricyclo[4.3.1.03,10]decane-4,9-dicarboxylate
CID 57310710
3-[(2R,3R,4S,5S,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]propanoic acid
CID 100978536
benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 134934618
benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 53355865
benzyl 3-hydroxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 85341259
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088
benzyl (1R,2R,5S,7R)-7-hydroxy-2-methoxy-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxylate
CID 102220092
benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
CID 131028084
2-methoxy-1-[(2S,3S,4S,5R,6S)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]ethanone
CID 71619662

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,3S,4S,7R)-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The IUPAC name of benzyl (1R,3S,4S,7R)-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate (CID 14523421) is benzyl (1R,3S,4S,7R)-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate.
What is the SMILES notation for benzyl (1R,3S,4S,7R)-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The canonical SMILES for benzyl (1R,3S,4S,7R)-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate is CO[C@H]1O[C@@H]2CN(C(=O)OCc3ccccc3)[C@H]1[C@H]2OCc1ccccc1.
What is the InChIKey of benzyl (1R,3S,4S,7R)-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
The InChIKey is CIBUPMJXAMUPNY-FYQPLNBISA-N. The full InChI is InChI=1S/C21H23NO5/c1-24-20-18-19(25-13-15-8-4-2-5-9-15)17(27-20)12-22(18)21(23)26-14-16-10-6-3-7-11-16/h2-11,17-20H,12-14H2,1H3/t17-,18+,19+,20+/m1/s1.
What are the key properties of benzyl (1R,3S,4S,7R)-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate?
benzyl (1R,3S,4S,7R)-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,3S,4S,7R)-3-methoxy-7-phenylmethoxy-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylate is sourced from PubChem (CID 14523421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).