ethyl 2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate

C13H17NO4 — CID 131971494

IUPACethyl 2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O
InChIInChI=1S/C13H17NO4/c1-2-18-9(15)6-14-12(16)10-7-3-4-8(5-7)11(10)13(14)17/h7-8,10-11H,2-6H2,1H3/t7-,8+,10+,11-
InChIKeyCVSOFOINTNWCKW-YDRMRZIKSA-N
MW251.28 g/mol
LogP0.58
Rot. Bonds3

About ethyl 2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate

ethyl 2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate (PubChem CID 131971494) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is ethyl 2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
PubChem CID131971494
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Nameethyl 2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O
InChIInChI=1S/C13H17NO4/c1-2-18-9(15)6-14-12(16)10-7-3-4-8(5-7)11(10)13(14)17/h7-8,10-11H,2-6H2,1H3/t7-,8+,10+,11-
InChIKeyCVSOFOINTNWCKW-YDRMRZIKSA-N
XLogP0.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate?
The IUPAC name of ethyl 2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate (CID 131971494) is ethyl 2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate is CCOC(=O)CN1C(=O)[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1=O.
What is the InChIKey of ethyl 2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate?
The InChIKey is CVSOFOINTNWCKW-YDRMRZIKSA-N. The full InChI is InChI=1S/C13H17NO4/c1-2-18-9(15)6-14-12(16)10-7-3-4-8(5-7)11(10)13(14)17/h7-8,10-11H,2-6H2,1H3/t7-,8+,10+,11-.
What are the key properties of ethyl 2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate?
ethyl 2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate has a molecular weight of 251.28 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate is sourced from PubChem (CID 131971494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).