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

C14H23NO3 — CID 13420655

IUPACethyl 2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-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
InChIInChI=1S/C14H23NO3/c1-5-18-12(16)8-15-11-7-9-6-10(13(9,2)3)14(11,4)17/h9-10,17H,5-8H2,1-4H3/b15-11+/t9-,10-,14+/m0/s1
InChIKeyXVHYGWSRXODAMH-HROAQIRQSA-N
MW253.34 g/mol
LogP1.81
Rot. Bonds3

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

ethyl 2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate (PubChem CID 13420655) has the molecular formula C14H23NO3 and a molecular weight of 253.34 g/mol. Its IUPAC name is ethyl 2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate
PubChem CID13420655
Molecular FormulaC14H23NO3
Molecular Weight253.34 g/mol
Exact Mass253.17
IUPAC Nameethyl 2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-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
InChIInChI=1S/C14H23NO3/c1-5-18-12(16)8-15-11-7-9-6-10(13(9,2)3)14(11,4)17/h9-10,17H,5-8H2,1-4H3/b15-11+/t9-,10-,14+/m0/s1
InChIKeyXVHYGWSRXODAMH-HROAQIRQSA-N
XLogP1.81
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate with MolForge

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Related Compounds

ethyl 2-[[(1S,2S,5S)-2,6,6-trimethyl-2-trimethylsilyloxy-3-bicyclo[3.1.1]heptanylidene]amino]acetate
CID 11301807
ethyl (2S,3S)-3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-(3H-inden-1-yl)propanoate;ethyl 2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate
CID 160583246
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-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetate
CID 101096080
(1S,2R,5S)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 23268112
(1S,2R,3E,5S)-3-hydroxyimino-2,6,6-trimethylbicyclo[3.1.1]heptan-2-ol
CID 14570352
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
tert-butyl (2R)-2-[[(2R)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]-3-trimethylsilylpropanoate
CID 168834262
ethyl 2-[(1R,2S,5S)-2-hydroxy-6,6-dimethyl-2-bicyclo[3.1.1]heptanyl]acetate
CID 139266075
3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]octadecanoic acid
CID 90402501
3-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]octadec-4-enoic acid
CID 154277406
(2R,4R)-5,5,5-trifluoro-4-hydroxy-2-[[(1S,2S,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]pentanenitrile
CID 101098862

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate?
The IUPAC name of ethyl 2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate (CID 13420655) is ethyl 2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate.
What is the SMILES notation for ethyl 2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate?
The canonical SMILES for ethyl 2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-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.
What is the InChIKey of ethyl 2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate?
The InChIKey is XVHYGWSRXODAMH-HROAQIRQSA-N. The full InChI is InChI=1S/C14H23NO3/c1-5-18-12(16)8-15-11-7-9-6-10(13(9,2)3)14(11,4)17/h9-10,17H,5-8H2,1-4H3/b15-11+/t9-,10-,14+/m0/s1.
What are the key properties of ethyl 2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate?
ethyl 2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate has a molecular weight of 253.34 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1S,2R,5S)-2-hydroxy-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanylidene]amino]acetate is sourced from PubChem (CID 13420655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).