ethyl 6-chloro-3-ethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

C10H14ClNO4 — CID 22748569

IUPACethyl 6-chloro-3-ethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCOC(=O)C1C(CC)OC2C(Cl)C(=O)N21
InChIInChI=1S/C10H14ClNO4/c1-3-5-7(10(14)15-4-2)12-8(13)6(11)9(12)16-5/h5-7,9H,3-4H2,1-2H3
InChIKeyQNVXYEKWKAYJEQ-UHFFFAOYSA-N
MW247.68 g/mol
LogP0.50
Rot. Bonds3

About ethyl 6-chloro-3-ethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate

ethyl 6-chloro-3-ethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (PubChem CID 22748569) has the molecular formula C10H14ClNO4 and a molecular weight of 247.68 g/mol. Its IUPAC name is ethyl 6-chloro-3-ethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-3-ethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
PubChem CID22748569
Molecular FormulaC10H14ClNO4
Molecular Weight247.68 g/mol
Exact Mass247.06
IUPAC Nameethyl 6-chloro-3-ethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate
SMILESCCOC(=O)C1C(CC)OC2C(Cl)C(=O)N21
InChIInChI=1S/C10H14ClNO4/c1-3-5-7(10(14)15-4-2)12-8(13)6(11)9(12)16-5/h5-7,9H,3-4H2,1-2H3
InChIKeyQNVXYEKWKAYJEQ-UHFFFAOYSA-N
XLogP0.50
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-3-ethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The IUPAC name of ethyl 6-chloro-3-ethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate (CID 22748569) is ethyl 6-chloro-3-ethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate.
What is the SMILES notation for ethyl 6-chloro-3-ethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The canonical SMILES for ethyl 6-chloro-3-ethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is CCOC(=O)C1C(CC)OC2C(Cl)C(=O)N21.
What is the InChIKey of ethyl 6-chloro-3-ethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
The InChIKey is QNVXYEKWKAYJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNO4/c1-3-5-7(10(14)15-4-2)12-8(13)6(11)9(12)16-5/h5-7,9H,3-4H2,1-2H3.
What are the key properties of ethyl 6-chloro-3-ethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate?
ethyl 6-chloro-3-ethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate has a molecular weight of 247.68 g/mol, XLogP of 0.50, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-3-ethyl-7-oxo-4-oxa-1-azabicyclo[3.2.0]heptane-2-carboxylate is sourced from PubChem (CID 22748569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).