(4S,5S,6Z,11S)-6-ethylidene-5-methoxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one

C12H15NO3 — CID 134907645

IUPAC(4S,5S,6Z,11S)-6-ethylidene-5-methoxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one
SMILESC/C=C1/C2=CCCN3C(=O)O[C@H]([C@H]1OC)[C@H]23
InChIInChI=1S/C12H15NO3/c1-3-7-8-5-4-6-13-9(8)11(10(7)15-2)16-12(13)14/h3,5,9-11H,4,6H2,1-2H3/b7-3-/t9-,10-,11-/m0/s1
InChIKeyCOGNFKHOKPXHBK-UABSMCPKSA-N
MW221.26 g/mol
LogP1.48
Rot. Bonds1

About (4S,5S,6Z,11S)-6-ethylidene-5-methoxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one

(4S,5S,6Z,11S)-6-ethylidene-5-methoxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one (PubChem CID 134907645) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (4S,5S,6Z,11S)-6-ethylidene-5-methoxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one.

Molecular Properties

Compound Name(4S,5S,6Z,11S)-6-ethylidene-5-methoxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one
PubChem CID134907645
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(4S,5S,6Z,11S)-6-ethylidene-5-methoxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one
SMILESC/C=C1/C2=CCCN3C(=O)O[C@H]([C@H]1OC)[C@H]23
InChIInChI=1S/C12H15NO3/c1-3-7-8-5-4-6-13-9(8)11(10(7)15-2)16-12(13)14/h3,5,9-11H,4,6H2,1-2H3/b7-3-/t9-,10-,11-/m0/s1
InChIKeyCOGNFKHOKPXHBK-UABSMCPKSA-N
XLogP1.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6Z,11S)-6-ethylidene-5-methoxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one?
The IUPAC name of (4S,5S,6Z,11S)-6-ethylidene-5-methoxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one (CID 134907645) is (4S,5S,6Z,11S)-6-ethylidene-5-methoxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one.
What is the SMILES notation for (4S,5S,6Z,11S)-6-ethylidene-5-methoxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one?
The canonical SMILES for (4S,5S,6Z,11S)-6-ethylidene-5-methoxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one is C/C=C1/C2=CCCN3C(=O)O[C@H]([C@H]1OC)[C@H]23.
What is the InChIKey of (4S,5S,6Z,11S)-6-ethylidene-5-methoxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one?
The InChIKey is COGNFKHOKPXHBK-UABSMCPKSA-N. The full InChI is InChI=1S/C12H15NO3/c1-3-7-8-5-4-6-13-9(8)11(10(7)15-2)16-12(13)14/h3,5,9-11H,4,6H2,1-2H3/b7-3-/t9-,10-,11-/m0/s1.
What are the key properties of (4S,5S,6Z,11S)-6-ethylidene-5-methoxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one?
(4S,5S,6Z,11S)-6-ethylidene-5-methoxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one has a molecular weight of 221.26 g/mol, XLogP of 1.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6Z,11S)-6-ethylidene-5-methoxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one is sourced from PubChem (CID 134907645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).