ethyl N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate

C13H22N2O2 — CID 9370610

IUPACethyl N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate
SMILESCCOC(=O)N/N=C1/C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C13H22N2O2/c1-5-17-11(16)15-14-10-8-9-6-7-13(10,4)12(9,2)3/h9H,5-8H2,1-4H3,(H,15,16)/b14-10-/t9-,13+/m1/s1
InChIKeyQXFKKKLHPOOUGN-ZJGLUVAPSA-N
MW238.33 g/mol
LogP2.93
Rot. Bonds2

About ethyl N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate

ethyl N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate (PubChem CID 9370610) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is ethyl N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate
PubChem CID9370610
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nameethyl N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate
SMILESCCOC(=O)N/N=C1/C[C@H]2CC[C@]1(C)C2(C)C
InChIInChI=1S/C13H22N2O2/c1-5-17-11(16)15-14-10-8-9-6-7-13(10,4)12(9,2)3/h9H,5-8H2,1-4H3,(H,15,16)/b14-10-/t9-,13+/m1/s1
InChIKeyQXFKKKLHPOOUGN-ZJGLUVAPSA-N
XLogP2.93
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate?
The IUPAC name of ethyl N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate (CID 9370610) is ethyl N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate.
What is the SMILES notation for ethyl N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate?
The canonical SMILES for ethyl N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate is CCOC(=O)N/N=C1/C[C@H]2CC[C@]1(C)C2(C)C.
What is the InChIKey of ethyl N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate?
The InChIKey is QXFKKKLHPOOUGN-ZJGLUVAPSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-5-17-11(16)15-14-10-8-9-6-7-13(10,4)12(9,2)3/h9H,5-8H2,1-4H3,(H,15,16)/b14-10-/t9-,13+/m1/s1.
What are the key properties of ethyl N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate?
ethyl N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate has a molecular weight of 238.33 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(Z)-[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]carbamate is sourced from PubChem (CID 9370610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).