ethyl 2-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetate

C14H23NO2 — CID 101096080

IUPACethyl 2-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetate
SMILESCCOC(=O)C/N=C1\C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C14H23NO2/c1-5-17-12(16)9-15-11-8-10-6-7-14(11,4)13(10,2)3/h10H,5-9H2,1-4H3/b15-11+/t10-,14+/m0/s1
InChIKeyXVXVSTHHSANECH-YLUYNATISA-N
MW237.34 g/mol
LogP2.84
Rot. Bonds3

About ethyl 2-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetate

ethyl 2-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetate (PubChem CID 101096080) has the molecular formula C14H23NO2 and a molecular weight of 237.34 g/mol. Its IUPAC name is ethyl 2-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetate
PubChem CID101096080
Molecular FormulaC14H23NO2
Molecular Weight237.34 g/mol
Exact Mass237.17
IUPAC Nameethyl 2-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetate
SMILESCCOC(=O)C/N=C1\C[C@@H]2CC[C@@]1(C)C2(C)C
InChIInChI=1S/C14H23NO2/c1-5-17-12(16)9-15-11-8-10-6-7-14(11,4)13(10,2)3/h10H,5-9H2,1-4H3/b15-11+/t10-,14+/m0/s1
InChIKeyXVXVSTHHSANECH-YLUYNATISA-N
XLogP2.84
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetate?
The IUPAC name of ethyl 2-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetate (CID 101096080) is ethyl 2-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetate.
What is the SMILES notation for ethyl 2-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetate?
The canonical SMILES for ethyl 2-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetate is CCOC(=O)C/N=C1\C[C@@H]2CC[C@@]1(C)C2(C)C.
What is the InChIKey of ethyl 2-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetate?
The InChIKey is XVXVSTHHSANECH-YLUYNATISA-N. The full InChI is InChI=1S/C14H23NO2/c1-5-17-12(16)9-15-11-8-10-6-7-14(11,4)13(10,2)3/h10H,5-9H2,1-4H3/b15-11+/t10-,14+/m0/s1.
What are the key properties of ethyl 2-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetate?
ethyl 2-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetate has a molecular weight of 237.34 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(1S,4S)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]acetate is sourced from PubChem (CID 101096080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).