ethyl (3aS,8aR)-8a-formyl-3a,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazole-3-carboxylate

C12H18N2O3 — CID 101493316

IUPACethyl (3aS,8aR)-8a-formyl-3a,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN[C@]2(C=O)CCCCC[C@H]12
InChIInChI=1S/C12H18N2O3/c1-2-17-11(16)10-9-6-4-3-5-7-12(9,8-15)14-13-10/h8-9,14H,2-7H2,1H3/t9-,12+/m1/s1
InChIKeyUQAPFYCREBDSTE-SKDRFNHKSA-N
MW238.29 g/mol
LogP1.03
Rot. Bonds3

About ethyl (3aS,8aR)-8a-formyl-3a,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazole-3-carboxylate

ethyl (3aS,8aR)-8a-formyl-3a,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazole-3-carboxylate (PubChem CID 101493316) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is ethyl (3aS,8aR)-8a-formyl-3a,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aS,8aR)-8a-formyl-3a,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazole-3-carboxylate
PubChem CID101493316
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Nameethyl (3aS,8aR)-8a-formyl-3a,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazole-3-carboxylate
SMILESCCOC(=O)C1=NN[C@]2(C=O)CCCCC[C@H]12
InChIInChI=1S/C12H18N2O3/c1-2-17-11(16)10-9-6-4-3-5-7-12(9,8-15)14-13-10/h8-9,14H,2-7H2,1H3/t9-,12+/m1/s1
InChIKeyUQAPFYCREBDSTE-SKDRFNHKSA-N
XLogP1.03
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aS,8aR)-8a-formyl-3a,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazole-3-carboxylate?
The IUPAC name of ethyl (3aS,8aR)-8a-formyl-3a,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazole-3-carboxylate (CID 101493316) is ethyl (3aS,8aR)-8a-formyl-3a,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl (3aS,8aR)-8a-formyl-3a,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazole-3-carboxylate?
The canonical SMILES for ethyl (3aS,8aR)-8a-formyl-3a,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazole-3-carboxylate is CCOC(=O)C1=NN[C@]2(C=O)CCCCC[C@H]12.
What is the InChIKey of ethyl (3aS,8aR)-8a-formyl-3a,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazole-3-carboxylate?
The InChIKey is UQAPFYCREBDSTE-SKDRFNHKSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-2-17-11(16)10-9-6-4-3-5-7-12(9,8-15)14-13-10/h8-9,14H,2-7H2,1H3/t9-,12+/m1/s1.
What are the key properties of ethyl (3aS,8aR)-8a-formyl-3a,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazole-3-carboxylate?
ethyl (3aS,8aR)-8a-formyl-3a,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazole-3-carboxylate has a molecular weight of 238.29 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aS,8aR)-8a-formyl-3a,4,5,6,7,8-hexahydro-1H-cyclohepta[c]pyrazole-3-carboxylate is sourced from PubChem (CID 101493316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).