ethyl (2E)-2-[(1S,5S)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-ylidene]acetate

C14H21NO3 — CID 11064879

IUPACethyl (2E)-2-[(1S,5S)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-ylidene]acetate
SMILESCCOC(=O)/C=C1\CCC[C@@]23CCC[C@@H]2CON13
InChIInChI=1S/C14H21NO3/c1-2-17-13(16)9-12-6-4-8-14-7-3-5-11(14)10-18-15(12)14/h9,11H,2-8,10H2,1H3/b12-9+/t11-,14+/m1/s1
InChIKeyOJPKVPOALRLIGU-PHUCXXSHSA-N
MW251.33 g/mol
LogP2.40
Rot. Bonds2

About ethyl (2E)-2-[(1S,5S)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-ylidene]acetate

ethyl (2E)-2-[(1S,5S)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-ylidene]acetate (PubChem CID 11064879) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is ethyl (2E)-2-[(1S,5S)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2E)-2-[(1S,5S)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-ylidene]acetate
PubChem CID11064879
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Nameethyl (2E)-2-[(1S,5S)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-ylidene]acetate
SMILESCCOC(=O)/C=C1\CCC[C@@]23CCC[C@@H]2CON13
InChIInChI=1S/C14H21NO3/c1-2-17-13(16)9-12-6-4-8-14-7-3-5-11(14)10-18-15(12)14/h9,11H,2-8,10H2,1H3/b12-9+/t11-,14+/m1/s1
InChIKeyOJPKVPOALRLIGU-PHUCXXSHSA-N
XLogP2.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2E)-2-(1-diethoxyphosphoryl-5-methylpyrrolidin-2-ylidene)acetate
CID 10638272
ethyl (2E)-2-[(1R,4R,8R)-2-oxatricyclo[6.3.0.01,4]undecan-3-ylidene]acetate
CID 177428792
ethyl (2E)-2-[(4aS,8aR)-8a-hydroxy-2,3,4,4a,5,6,7,8-octahydronaphthalen-1-ylidene]acetate
CID 57379455
ethyl (E)-3-[(3aS,6aS)-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]prop-2-enoate
CID 11322007
ethyl (2Z)-2-(3a-hydroxy-3,4,5,6,7,7a-hexahydro-1H-indol-2-ylidene)acetate
CID 11694282
ethyl 2-cyclobutylideneacetate
CID 15724666
ethyl (2E)-2-[(2Z)-2-(2-ethoxy-2-oxoethylidene)cyclopentylidene]acetate
CID 177463101
ethyl (2E)-2-[(2E)-2-(2-ethoxy-2-oxoethylidene)cyclohexylidene]acetate
CID 10944902
ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate
CID 59093977
tert-butyl 2-(2-ethoxy-2-oxoethylidene)-5-methylpyrrolidine-1-carboxylate
CID 155892500
methyl 2-[(1S,4S,8S)-6-oxa-5-azatricyclo[6.3.0.01,5]undecan-4-yl]acetate
CID 23254628
ethyl (2E)-2-(1-prop-2-ynylpyrrolidin-2-ylidene)acetate
CID 11389929

Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-[(1S,5S)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-ylidene]acetate?
The IUPAC name of ethyl (2E)-2-[(1S,5S)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-ylidene]acetate (CID 11064879) is ethyl (2E)-2-[(1S,5S)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-ylidene]acetate.
What is the SMILES notation for ethyl (2E)-2-[(1S,5S)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-ylidene]acetate?
The canonical SMILES for ethyl (2E)-2-[(1S,5S)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-ylidene]acetate is CCOC(=O)/C=C1\CCC[C@@]23CCC[C@@H]2CON13.
What is the InChIKey of ethyl (2E)-2-[(1S,5S)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-ylidene]acetate?
The InChIKey is OJPKVPOALRLIGU-PHUCXXSHSA-N. The full InChI is InChI=1S/C14H21NO3/c1-2-17-13(16)9-12-6-4-8-14-7-3-5-11(14)10-18-15(12)14/h9,11H,2-8,10H2,1H3/b12-9+/t11-,14+/m1/s1.
What are the key properties of ethyl (2E)-2-[(1S,5S)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-ylidene]acetate?
ethyl (2E)-2-[(1S,5S)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-ylidene]acetate has a molecular weight of 251.33 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-[(1S,5S)-7-oxa-8-azatricyclo[6.4.0.01,5]dodecan-9-ylidene]acetate is sourced from PubChem (CID 11064879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).