ethyl (2S,3S)-4-[(1S,5R,7R)-10,10-dimethyl-3-oxo-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-2-nitro-4-oxobutanoate

C16H22N2O8 — CID 11280148

IUPACethyl (2S,3S)-4-[(1S,5R,7R)-10,10-dimethyl-3-oxo-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-2-nitro-4-oxobutanoate
SMILESCCOC(=O)[C@H]([C@H](O)C(=O)N1C(=O)O[C@@H]2C[C@H]3CC[C@]21C3(C)C)[N+](=O)[O-]
InChIInChI=1S/C16H22N2O8/c1-4-25-13(21)10(18(23)24)11(19)12(20)17-14(22)26-9-7-8-5-6-16(9,17)15(8,2)3/h8-11,19H,4-7H2,1-3H3/t8-,9-,10+,11+,16-/m1/s1
InChIKeyXNKSENBOFJYIIO-AEKLZTMFSA-N
MW370.36 g/mol
LogP0.48
Rot. Bonds5

About ethyl (2S,3S)-4-[(1S,5R,7R)-10,10-dimethyl-3-oxo-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-2-nitro-4-oxobutanoate

ethyl (2S,3S)-4-[(1S,5R,7R)-10,10-dimethyl-3-oxo-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-2-nitro-4-oxobutanoate (PubChem CID 11280148) has the molecular formula C16H22N2O8 and a molecular weight of 370.36 g/mol. Its IUPAC name is ethyl (2S,3S)-4-[(1S,5R,7R)-10,10-dimethyl-3-oxo-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-2-nitro-4-oxobutanoate.

Molecular Properties

Compound Nameethyl (2S,3S)-4-[(1S,5R,7R)-10,10-dimethyl-3-oxo-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-2-nitro-4-oxobutanoate
PubChem CID11280148
Molecular FormulaC16H22N2O8
Molecular Weight370.36 g/mol
Exact Mass370.14
IUPAC Nameethyl (2S,3S)-4-[(1S,5R,7R)-10,10-dimethyl-3-oxo-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-2-nitro-4-oxobutanoate
SMILESCCOC(=O)[C@H]([C@H](O)C(=O)N1C(=O)O[C@@H]2C[C@H]3CC[C@]21C3(C)C)[N+](=O)[O-]
InChIInChI=1S/C16H22N2O8/c1-4-25-13(21)10(18(23)24)11(19)12(20)17-14(22)26-9-7-8-5-6-16(9,17)15(8,2)3/h8-11,19H,4-7H2,1-3H3/t8-,9-,10+,11+,16-/m1/s1
InChIKeyXNKSENBOFJYIIO-AEKLZTMFSA-N
XLogP0.48
TPSA136.28 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl (2S,3S)-4-[(1S,5R,7R)-10,10-dimethyl-3-oxo-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-2-nitro-4-oxobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-4-[(1S,5R,7R)-10,10-dimethyl-3-oxo-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-2-nitro-4-oxobutanoate?
The IUPAC name of ethyl (2S,3S)-4-[(1S,5R,7R)-10,10-dimethyl-3-oxo-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-2-nitro-4-oxobutanoate (CID 11280148) is ethyl (2S,3S)-4-[(1S,5R,7R)-10,10-dimethyl-3-oxo-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-2-nitro-4-oxobutanoate.
What is the SMILES notation for ethyl (2S,3S)-4-[(1S,5R,7R)-10,10-dimethyl-3-oxo-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-2-nitro-4-oxobutanoate?
The canonical SMILES for ethyl (2S,3S)-4-[(1S,5R,7R)-10,10-dimethyl-3-oxo-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-2-nitro-4-oxobutanoate is CCOC(=O)[C@H]([C@H](O)C(=O)N1C(=O)O[C@@H]2C[C@H]3CC[C@]21C3(C)C)[N+](=O)[O-].
What is the InChIKey of ethyl (2S,3S)-4-[(1S,5R,7R)-10,10-dimethyl-3-oxo-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-2-nitro-4-oxobutanoate?
The InChIKey is XNKSENBOFJYIIO-AEKLZTMFSA-N. The full InChI is InChI=1S/C16H22N2O8/c1-4-25-13(21)10(18(23)24)11(19)12(20)17-14(22)26-9-7-8-5-6-16(9,17)15(8,2)3/h8-11,19H,4-7H2,1-3H3/t8-,9-,10+,11+,16-/m1/s1.
What are the key properties of ethyl (2S,3S)-4-[(1S,5R,7R)-10,10-dimethyl-3-oxo-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-2-nitro-4-oxobutanoate?
ethyl (2S,3S)-4-[(1S,5R,7R)-10,10-dimethyl-3-oxo-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-2-nitro-4-oxobutanoate has a molecular weight of 370.36 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-4-[(1S,5R,7R)-10,10-dimethyl-3-oxo-4-oxa-2-azatricyclo[5.2.1.01,5]decan-2-yl]-3-hydroxy-2-nitro-4-oxobutanoate is sourced from PubChem (CID 11280148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).