(1S,2S,5Z,9S)-5-ethylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one

C14H19NO2 — CID 134870610

IUPAC(1S,2S,5Z,9S)-5-ethylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one
SMILESC/C=C1\N=C2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)OC1=O
InChIInChI=1S/C14H19NO2/c1-5-9-12(16)17-14(4)10-6-8(13(10,2)3)7-11(14)15-9/h5,8,10H,6-7H2,1-4H3/b9-5-/t8-,10-,14-/m0/s1
InChIKeyUNCZPIJVXMWXDM-SGRLMUQBSA-N
MW233.31 g/mol
LogP2.71
Rot. Bonds

About (1S,2S,5Z,9S)-5-ethylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one

(1S,2S,5Z,9S)-5-ethylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one (PubChem CID 134870610) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is (1S,2S,5Z,9S)-5-ethylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one.

Molecular Properties

Compound Name(1S,2S,5Z,9S)-5-ethylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one
PubChem CID134870610
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name(1S,2S,5Z,9S)-5-ethylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one
SMILESC/C=C1\N=C2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)OC1=O
InChIInChI=1S/C14H19NO2/c1-5-9-12(16)17-14(4)10-6-8(13(10,2)3)7-11(14)15-9/h5,8,10H,6-7H2,1-4H3/b9-5-/t8-,10-,14-/m0/s1
InChIKeyUNCZPIJVXMWXDM-SGRLMUQBSA-N
XLogP2.71
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,5Z,9S)-5-ethylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one?
The IUPAC name of (1S,2S,5Z,9S)-5-ethylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one (CID 134870610) is (1S,2S,5Z,9S)-5-ethylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one.
What is the SMILES notation for (1S,2S,5Z,9S)-5-ethylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one?
The canonical SMILES for (1S,2S,5Z,9S)-5-ethylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one is C/C=C1\N=C2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)OC1=O.
What is the InChIKey of (1S,2S,5Z,9S)-5-ethylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one?
The InChIKey is UNCZPIJVXMWXDM-SGRLMUQBSA-N. The full InChI is InChI=1S/C14H19NO2/c1-5-9-12(16)17-14(4)10-6-8(13(10,2)3)7-11(14)15-9/h5,8,10H,6-7H2,1-4H3/b9-5-/t8-,10-,14-/m0/s1.
What are the key properties of (1S,2S,5Z,9S)-5-ethylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one?
(1S,2S,5Z,9S)-5-ethylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one has a molecular weight of 233.31 g/mol, XLogP of 2.71, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,5Z,9S)-5-ethylidene-2,10,10-trimethyl-3-oxa-6-azatricyclo[7.1.1.02,7]undec-6-en-4-one is sourced from PubChem (CID 134870610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).