methyl 2-[(1S,4S,8S)-6-oxa-5-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate

C12H19NO3 — CID 23254628

IUPACmethyl 2-[(1S,4S,8S)-6-oxa-5-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate
SMILESCOC(=O)C[C@@H]1CC[C@@]23CCC[C@@H]2CON13
InChIInChI=1S/C12H19NO3/c1-15-11(14)7-10-4-6-12-5-2-3-9(12)8-16-13(10)12/h9-10H,2-8H2,1H3/t9-,10+,12+/m1/s1
InChIKeyHPDHEIRUHSDCFV-SCVCMEIPSA-N
MW225.29 g/mol
LogP1.50
Rot. Bonds2

About methyl 2-[(1S,4S,8S)-6-oxa-5-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate

methyl 2-[(1S,4S,8S)-6-oxa-5-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate (PubChem CID 23254628) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is methyl 2-[(1S,4S,8S)-6-oxa-5-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1S,4S,8S)-6-oxa-5-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate
PubChem CID23254628
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Namemethyl 2-[(1S,4S,8S)-6-oxa-5-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate
SMILESCOC(=O)C[C@@H]1CC[C@@]23CCC[C@@H]2CON13
InChIInChI=1S/C12H19NO3/c1-15-11(14)7-10-4-6-12-5-2-3-9(12)8-16-13(10)12/h9-10H,2-8H2,1H3/t9-,10+,12+/m1/s1
InChIKeyHPDHEIRUHSDCFV-SCVCMEIPSA-N
XLogP1.50
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[(1S,4S,8S)-6-oxa-5-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,4S,8S)-6-oxa-5-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate?
The IUPAC name of methyl 2-[(1S,4S,8S)-6-oxa-5-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate (CID 23254628) is methyl 2-[(1S,4S,8S)-6-oxa-5-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate.
What is the SMILES notation for methyl 2-[(1S,4S,8S)-6-oxa-5-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate?
The canonical SMILES for methyl 2-[(1S,4S,8S)-6-oxa-5-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate is COC(=O)C[C@@H]1CC[C@@]23CCC[C@@H]2CON13.
What is the InChIKey of methyl 2-[(1S,4S,8S)-6-oxa-5-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate?
The InChIKey is HPDHEIRUHSDCFV-SCVCMEIPSA-N. The full InChI is InChI=1S/C12H19NO3/c1-15-11(14)7-10-4-6-12-5-2-3-9(12)8-16-13(10)12/h9-10H,2-8H2,1H3/t9-,10+,12+/m1/s1.
What are the key properties of methyl 2-[(1S,4S,8S)-6-oxa-5-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate?
methyl 2-[(1S,4S,8S)-6-oxa-5-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate has a molecular weight of 225.29 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,4S,8S)-6-oxa-5-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate is sourced from PubChem (CID 23254628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).