benzyl 6-(1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

C16H17NO5 — CID 12848998

IUPACbenzyl 6-(1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(O)C1C(=O)N2C(C(=O)OCc3ccccc3)C(=O)CC12
InChIInChI=1S/C16H17NO5/c1-9(18)13-11-7-12(19)14(17(11)15(13)20)16(21)22-8-10-5-3-2-4-6-10/h2-6,9,11,13-14,18H,7-8H2,1H3
InChIKeyCBWLETHWVMZCGR-UHFFFAOYSA-N
MW303.31 g/mol
LogP0.28
Rot. Bonds4

About benzyl 6-(1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate

benzyl 6-(1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 12848998) has the molecular formula C16H17NO5 and a molecular weight of 303.31 g/mol. Its IUPAC name is benzyl 6-(1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Namebenzyl 6-(1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID12848998
Molecular FormulaC16H17NO5
Molecular Weight303.31 g/mol
Exact Mass303.11
IUPAC Namebenzyl 6-(1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCC(O)C1C(=O)N2C(C(=O)OCc3ccccc3)C(=O)CC12
InChIInChI=1S/C16H17NO5/c1-9(18)13-11-7-12(19)14(17(11)15(13)20)16(21)22-8-10-5-3-2-4-6-10/h2-6,9,11,13-14,18H,7-8H2,1H3
InChIKeyCBWLETHWVMZCGR-UHFFFAOYSA-N
XLogP0.28
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 6-(1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of benzyl 6-(1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 12848998) is benzyl 6-(1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for benzyl 6-(1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for benzyl 6-(1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is CC(O)C1C(=O)N2C(C(=O)OCc3ccccc3)C(=O)CC12.
What is the InChIKey of benzyl 6-(1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is CBWLETHWVMZCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5/c1-9(18)13-11-7-12(19)14(17(11)15(13)20)16(21)22-8-10-5-3-2-4-6-10/h2-6,9,11,13-14,18H,7-8H2,1H3.
What are the key properties of benzyl 6-(1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate?
benzyl 6-(1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 303.31 g/mol, XLogP of 0.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 6-(1-hydroxyethyl)-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 12848998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).