[(E)-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclopropanecarboxylate

C14H21NO2 — CID 6339509

IUPAC[(E)-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclopropanecarboxylate
SMILESCC1(C)/C(=N/OC(=O)C2CC2)[C@@]2(C)CC[C@@H]1C2
InChIInChI=1S/C14H21NO2/c1-13(2)10-6-7-14(3,8-10)12(13)15-17-11(16)9-4-5-9/h9-10H,4-8H2,1-3H3/b15-12-/t10-,14+/m1/s1
InChIKeyAFQDDLDCULIURD-QLVFUWAKSA-N
MW235.33 g/mol
LogP3.14
Rot. Bonds2

About [(E)-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclopropanecarboxylate

[(E)-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclopropanecarboxylate (PubChem CID 6339509) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is [(E)-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclopropanecarboxylate.

Molecular Properties

Compound Name[(E)-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclopropanecarboxylate
PubChem CID6339509
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name[(E)-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclopropanecarboxylate
SMILESCC1(C)/C(=N/OC(=O)C2CC2)[C@@]2(C)CC[C@@H]1C2
InChIInChI=1S/C14H21NO2/c1-13(2)10-6-7-14(3,8-10)12(13)15-17-11(16)9-4-5-9/h9-10H,4-8H2,1-3H3/b15-12-/t10-,14+/m1/s1
InChIKeyAFQDDLDCULIURD-QLVFUWAKSA-N
XLogP3.14
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(E)-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclopropanecarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(E)-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclopropanecarboxylate?
The IUPAC name of [(E)-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclopropanecarboxylate (CID 6339509) is [(E)-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclopropanecarboxylate.
What is the SMILES notation for [(E)-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclopropanecarboxylate?
The canonical SMILES for [(E)-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclopropanecarboxylate is CC1(C)/C(=N/OC(=O)C2CC2)[C@@]2(C)CC[C@@H]1C2.
What is the InChIKey of [(E)-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclopropanecarboxylate?
The InChIKey is AFQDDLDCULIURD-QLVFUWAKSA-N. The full InChI is InChI=1S/C14H21NO2/c1-13(2)10-6-7-14(3,8-10)12(13)15-17-11(16)9-4-5-9/h9-10H,4-8H2,1-3H3/b15-12-/t10-,14+/m1/s1.
What are the key properties of [(E)-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclopropanecarboxylate?
[(E)-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclopropanecarboxylate has a molecular weight of 235.33 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(1S,4R)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino] cyclopropanecarboxylate is sourced from PubChem (CID 6339509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).