benzyl (2R,3R)-2,3-dihydroxy-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoate

C15H17NO6 — CID 15870064

IUPACbenzyl (2R,3R)-2,3-dihydroxy-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoate
SMILESO=C(OCc1ccccc1)[C@H](O)[C@@H](O)[C@H]1CN2C(=O)C[C@@H]2O1
InChIInChI=1S/C15H17NO6/c17-11-6-12-16(11)7-10(22-12)13(18)14(19)15(20)21-8-9-4-2-1-3-5-9/h1-5,10,12-14,18-19H,6-8H2/t10-,12+,13+,14-/m1/s1
InChIKeyIRULRSKESQXGFL-VZZFWQQMSA-N
MW307.30 g/mol
LogP-0.59
Rot. Bonds5

About benzyl (2R,3R)-2,3-dihydroxy-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoate

benzyl (2R,3R)-2,3-dihydroxy-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoate (PubChem CID 15870064) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is benzyl (2R,3R)-2,3-dihydroxy-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoate.

Molecular Properties

Compound Namebenzyl (2R,3R)-2,3-dihydroxy-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoate
PubChem CID15870064
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Namebenzyl (2R,3R)-2,3-dihydroxy-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoate
SMILESO=C(OCc1ccccc1)[C@H](O)[C@@H](O)[C@H]1CN2C(=O)C[C@@H]2O1
InChIInChI=1S/C15H17NO6/c17-11-6-12-16(11)7-10(22-12)13(18)14(19)15(20)21-8-9-4-2-1-3-5-9/h1-5,10,12-14,18-19H,6-8H2/t10-,12+,13+,14-/m1/s1
InChIKeyIRULRSKESQXGFL-VZZFWQQMSA-N
XLogP-0.59
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R)-2,3-dihydroxy-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoate?
The IUPAC name of benzyl (2R,3R)-2,3-dihydroxy-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoate (CID 15870064) is benzyl (2R,3R)-2,3-dihydroxy-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoate.
What is the SMILES notation for benzyl (2R,3R)-2,3-dihydroxy-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoate?
The canonical SMILES for benzyl (2R,3R)-2,3-dihydroxy-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoate is O=C(OCc1ccccc1)[C@H](O)[C@@H](O)[C@H]1CN2C(=O)C[C@@H]2O1.
What is the InChIKey of benzyl (2R,3R)-2,3-dihydroxy-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoate?
The InChIKey is IRULRSKESQXGFL-VZZFWQQMSA-N. The full InChI is InChI=1S/C15H17NO6/c17-11-6-12-16(11)7-10(22-12)13(18)14(19)15(20)21-8-9-4-2-1-3-5-9/h1-5,10,12-14,18-19H,6-8H2/t10-,12+,13+,14-/m1/s1.
What are the key properties of benzyl (2R,3R)-2,3-dihydroxy-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoate?
benzyl (2R,3R)-2,3-dihydroxy-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoate has a molecular weight of 307.30 g/mol, XLogP of -0.59, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R)-2,3-dihydroxy-3-[(3R,5S)-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptan-3-yl]propanoate is sourced from PubChem (CID 15870064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).