ethyl 2-[[(1S,2S,5S)-2,6,6-trimethyl-2-trimethylsilyloxy-3-bicyclo[3.1.1]heptanylidene]amino]acetate

C17H31NO3Si — CID 11301807

IUPACethyl 2-[[(1S,2S,5S)-2,6,6-trimethyl-2-trimethylsilyloxy-3-bicyclo[3.1.1]heptanylidene]amino]acetate
SMILESCCOC(=O)C/N=C1\C[C@@H]2C[C@@H](C2(C)C)[C@]1(C)O[Si](C)(C)C
InChIInChI=1S/C17H31NO3Si/c1-8-20-15(19)11-18-14-10-12-9-13(16(12,2)3)17(14,4)21-22(5,6)7/h12-13H,8-11H2,1-7H3/b18-14+/t12-,13-,17-/m0/s1
InChIKeyPOJHMQKYWLBQHA-SYZLFOQYSA-N
MW325.53 g/mol
LogP3.67
Rot. Bonds5

About ethyl 2-[[(1S,2S,5S)-2,6,6-trimethyl-2-trimethylsilyloxy-3-bicyclo[3.1.1]heptanylidene]amino]acetate

ethyl 2-[[(1S,2S,5S)-2,6,6-trimethyl-2-trimethylsilyloxy-3-bicyclo[3.1.1]heptanylidene]amino]acetate (PubChem CID 11301807) has the molecular formula C17H31NO3Si and a molecular weight of 325.53 g/mol. Its IUPAC name is ethyl 2-[[(1S,2S,5S)-2,6,6-trimethyl-2-trimethylsilyloxy-3-bicyclo[3.1.1]heptanylidene]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(1S,2S,5S)-2,6,6-trimethyl-2-trimethylsilyloxy-3-bicyclo[3.1.1]heptanylidene]amino]acetate
PubChem CID11301807
Molecular FormulaC17H31NO3Si
Molecular Weight325.53 g/mol
Exact Mass325.21
IUPAC Nameethyl 2-[[(1S,2S,5S)-2,6,6-trimethyl-2-trimethylsilyloxy-3-bicyclo[3.1.1]heptanylidene]amino]acetate
SMILESCCOC(=O)C/N=C1\C[C@@H]2C[C@@H](C2(C)C)[C@]1(C)O[Si](C)(C)C
InChIInChI=1S/C17H31NO3Si/c1-8-20-15(19)11-18-14-10-12-9-13(16(12,2)3)17(14,4)21-22(5,6)7/h12-13H,8-11H2,1-7H3/b18-14+/t12-,13-,17-/m0/s1
InChIKeyPOJHMQKYWLBQHA-SYZLFOQYSA-N
XLogP3.67
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.53
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate
CID 13420655
ethyl 2-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetate
CID 101096080
1-O-tert-butyl 5-O-ethyl (2S,3R)-2-[[(1R,2R,5R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-methylpentanedioate
CID 11326902
ethyl 2-[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetate
CID 139266075
tert-butyl (2R)-2-[[(2R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-trimethylsilylpropanoate
CID 168834262
ethyl (2R,3R)-3-hydroxy-2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-15-methylhexadecanoate
CID 102009797
(2,6,6-trimethyl-3-oxo-2-bicyclo[3.1.1]heptanyl) 2,2-dimethylpentanoate
CID 54433697
ethyl 2-[(1R,3R,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate;ethyl 2-[(1R,3S,5S)-6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanyl]acetate
CID 162109762
(1S,2R,3E,5S)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 14570352
(1S,2R,5S)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 23268112
ethyl 2-[(4-oxo-1,3-thiazolidin-2-ylidene)amino]acetate
CID 137163257
ethyl (2Z)-2-(6,6-dimethyl-2-oxo-3-bicyclo[3.1.1]heptanylidene)-2-hydroxyacetate
CID 66766655

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1S,2S,5S)-2,6,6-trimethyl-2-trimethylsilyloxy-3-bicyclo[3.1.1]heptanylidene]amino]acetate?
The IUPAC name of ethyl 2-[[(1S,2S,5S)-2,6,6-trimethyl-2-trimethylsilyloxy-3-bicyclo[3.1.1]heptanylidene]amino]acetate (CID 11301807) is ethyl 2-[[(1S,2S,5S)-2,6,6-trimethyl-2-trimethylsilyloxy-3-bicyclo[3.1.1]heptanylidene]amino]acetate.
What is the SMILES notation for ethyl 2-[[(1S,2S,5S)-2,6,6-trimethyl-2-trimethylsilyloxy-3-bicyclo[3.1.1]heptanylidene]amino]acetate?
The canonical SMILES for ethyl 2-[[(1S,2S,5S)-2,6,6-trimethyl-2-trimethylsilyloxy-3-bicyclo[3.1.1]heptanylidene]amino]acetate is CCOC(=O)C/N=C1\C[C@@H]2C[C@@H](C2(C)C)[C@]1(C)O[Si](C)(C)C.
What is the InChIKey of ethyl 2-[[(1S,2S,5S)-2,6,6-trimethyl-2-trimethylsilyloxy-3-bicyclo[3.1.1]heptanylidene]amino]acetate?
The InChIKey is POJHMQKYWLBQHA-SYZLFOQYSA-N. The full InChI is InChI=1S/C17H31NO3Si/c1-8-20-15(19)11-18-14-10-12-9-13(16(12,2)3)17(14,4)21-22(5,6)7/h12-13H,8-11H2,1-7H3/b18-14+/t12-,13-,17-/m0/s1.
What are the key properties of ethyl 2-[[(1S,2S,5S)-2,6,6-trimethyl-2-trimethylsilyloxy-3-bicyclo[3.1.1]heptanylidene]amino]acetate?
ethyl 2-[[(1S,2S,5S)-2,6,6-trimethyl-2-trimethylsilyloxy-3-bicyclo[3.1.1]heptanylidene]amino]acetate has a molecular weight of 325.53 g/mol, XLogP of 3.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1S,2S,5S)-2,6,6-trimethyl-2-trimethylsilyloxy-3-bicyclo[3.1.1]heptanylidene]amino]acetate is sourced from PubChem (CID 11301807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).