methyl (1S,4S,7R,8S)-1-methyl-3-oxo-2-oxa-10-azatricyclo[5.2.1.04,10]decane-8-carboxylate

C11H15NO4 — CID 10376363

IUPACmethyl (1S,4S,7R,8S)-1-methyl-3-oxo-2-oxa-10-azatricyclo[5.2.1.04,10]decane-8-carboxylate
SMILESCOC(=O)[C@H]1C[C@]2(C)OC(=O)[C@@H]3CC[C@H]1N32
InChIInChI=1S/C11H15NO4/c1-11-5-6(9(13)15-2)7-3-4-8(12(7)11)10(14)16-11/h6-8H,3-5H2,1-2H3/t6-,7+,8-,11-/m0/s1
InChIKeyIBCKQTLESKOZSZ-PJFCORBGSA-N
MW225.24 g/mol
LogP0.29
Rot. Bonds1

About methyl (1S,4S,7R,8S)-1-methyl-3-oxo-2-oxa-10-azatricyclo[5.2.1.04,10]decane-8-carboxylate

methyl (1S,4S,7R,8S)-1-methyl-3-oxo-2-oxa-10-azatricyclo[5.2.1.04,10]decane-8-carboxylate (PubChem CID 10376363) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is methyl (1S,4S,7R,8S)-1-methyl-3-oxo-2-oxa-10-azatricyclo[5.2.1.04,10]decane-8-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S,7R,8S)-1-methyl-3-oxo-2-oxa-10-azatricyclo[5.2.1.04,10]decane-8-carboxylate
PubChem CID10376363
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Namemethyl (1S,4S,7R,8S)-1-methyl-3-oxo-2-oxa-10-azatricyclo[5.2.1.04,10]decane-8-carboxylate
SMILESCOC(=O)[C@H]1C[C@]2(C)OC(=O)[C@@H]3CC[C@H]1N32
InChIInChI=1S/C11H15NO4/c1-11-5-6(9(13)15-2)7-3-4-8(12(7)11)10(14)16-11/h6-8H,3-5H2,1-2H3/t6-,7+,8-,11-/m0/s1
InChIKeyIBCKQTLESKOZSZ-PJFCORBGSA-N
XLogP0.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,4S,7R,8S)-1-methyl-3-oxo-2-oxa-10-azatricyclo[5.2.1.04,10]decane-8-carboxylate?
The IUPAC name of methyl (1S,4S,7R,8S)-1-methyl-3-oxo-2-oxa-10-azatricyclo[5.2.1.04,10]decane-8-carboxylate (CID 10376363) is methyl (1S,4S,7R,8S)-1-methyl-3-oxo-2-oxa-10-azatricyclo[5.2.1.04,10]decane-8-carboxylate.
What is the SMILES notation for methyl (1S,4S,7R,8S)-1-methyl-3-oxo-2-oxa-10-azatricyclo[5.2.1.04,10]decane-8-carboxylate?
The canonical SMILES for methyl (1S,4S,7R,8S)-1-methyl-3-oxo-2-oxa-10-azatricyclo[5.2.1.04,10]decane-8-carboxylate is COC(=O)[C@H]1C[C@]2(C)OC(=O)[C@@H]3CC[C@H]1N32.
What is the InChIKey of methyl (1S,4S,7R,8S)-1-methyl-3-oxo-2-oxa-10-azatricyclo[5.2.1.04,10]decane-8-carboxylate?
The InChIKey is IBCKQTLESKOZSZ-PJFCORBGSA-N. The full InChI is InChI=1S/C11H15NO4/c1-11-5-6(9(13)15-2)7-3-4-8(12(7)11)10(14)16-11/h6-8H,3-5H2,1-2H3/t6-,7+,8-,11-/m0/s1.
What are the key properties of methyl (1S,4S,7R,8S)-1-methyl-3-oxo-2-oxa-10-azatricyclo[5.2.1.04,10]decane-8-carboxylate?
methyl (1S,4S,7R,8S)-1-methyl-3-oxo-2-oxa-10-azatricyclo[5.2.1.04,10]decane-8-carboxylate has a molecular weight of 225.24 g/mol, XLogP of 0.29, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S,7R,8S)-1-methyl-3-oxo-2-oxa-10-azatricyclo[5.2.1.04,10]decane-8-carboxylate is sourced from PubChem (CID 10376363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).