benzyl (1S,5R,8R)-7-oxo-8-phenylmethoxy-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate

C21H21NO5 — CID 14523448

IUPACbenzyl (1S,5R,8R)-7-oxo-8-phenylmethoxy-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate
SMILESO=C1O[C@@H]2CCN(C(=O)OCc3ccccc3)[C@H]1[C@H]2OCc1ccccc1
InChIInChI=1S/C21H21NO5/c23-20-18-19(25-13-15-7-3-1-4-8-15)17(27-20)11-12-22(18)21(24)26-14-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-,18+,19+/m1/s1
InChIKeyZCSLPICHDRPXNJ-QYZOEREBSA-N
MW367.40 g/mol
LogP2.91
Rot. Bonds5

About benzyl (1S,5R,8R)-7-oxo-8-phenylmethoxy-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate

benzyl (1S,5R,8R)-7-oxo-8-phenylmethoxy-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 14523448) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is benzyl (1S,5R,8R)-7-oxo-8-phenylmethoxy-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namebenzyl (1S,5R,8R)-7-oxo-8-phenylmethoxy-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID14523448
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namebenzyl (1S,5R,8R)-7-oxo-8-phenylmethoxy-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate
SMILESO=C1O[C@@H]2CCN(C(=O)OCc3ccccc3)[C@H]1[C@H]2OCc1ccccc1
InChIInChI=1S/C21H21NO5/c23-20-18-19(25-13-15-7-3-1-4-8-15)17(27-20)11-12-22(18)21(24)26-14-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-,18+,19+/m1/s1
InChIKeyZCSLPICHDRPXNJ-QYZOEREBSA-N
XLogP2.91
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (1S,5R,8R)-7-oxo-8-phenylmethoxy-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of benzyl (1S,5R,8R)-7-oxo-8-phenylmethoxy-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate (CID 14523448) is benzyl (1S,5R,8R)-7-oxo-8-phenylmethoxy-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for benzyl (1S,5R,8R)-7-oxo-8-phenylmethoxy-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for benzyl (1S,5R,8R)-7-oxo-8-phenylmethoxy-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate is O=C1O[C@@H]2CCN(C(=O)OCc3ccccc3)[C@H]1[C@H]2OCc1ccccc1.
What is the InChIKey of benzyl (1S,5R,8R)-7-oxo-8-phenylmethoxy-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is ZCSLPICHDRPXNJ-QYZOEREBSA-N. The full InChI is InChI=1S/C21H21NO5/c23-20-18-19(25-13-15-7-3-1-4-8-15)17(27-20)11-12-22(18)21(24)26-14-16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-,18+,19+/m1/s1.
What are the key properties of benzyl (1S,5R,8R)-7-oxo-8-phenylmethoxy-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate?
benzyl (1S,5R,8R)-7-oxo-8-phenylmethoxy-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 367.40 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1S,5R,8R)-7-oxo-8-phenylmethoxy-6-oxa-2-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 14523448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).