ethyl 5-cyclooctyl-3,4-dihydro-2H-pyrrole-2-carboxylate

C15H25NO2 — CID 145446733

IUPACethyl 5-cyclooctyl-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCCOC(=O)C1CCC(C2CCCCCCC2)=N1
InChIInChI=1S/C15H25NO2/c1-2-18-15(17)14-11-10-13(16-14)12-8-6-4-3-5-7-9-12/h12,14H,2-11H2,1H3
InChIKeySJTDGKUKYBJDHH-UHFFFAOYSA-N
MW251.37 g/mol
LogP3.51
Rot. Bonds3

About ethyl 5-cyclooctyl-3,4-dihydro-2H-pyrrole-2-carboxylate

ethyl 5-cyclooctyl-3,4-dihydro-2H-pyrrole-2-carboxylate (PubChem CID 145446733) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is ethyl 5-cyclooctyl-3,4-dihydro-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyclooctyl-3,4-dihydro-2H-pyrrole-2-carboxylate
PubChem CID145446733
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Nameethyl 5-cyclooctyl-3,4-dihydro-2H-pyrrole-2-carboxylate
SMILESCCOC(=O)C1CCC(C2CCCCCCC2)=N1
InChIInChI=1S/C15H25NO2/c1-2-18-15(17)14-11-10-13(16-14)12-8-6-4-3-5-7-9-12/h12,14H,2-11H2,1H3
InChIKeySJTDGKUKYBJDHH-UHFFFAOYSA-N
XLogP3.51
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2R)-5-methyl-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 124506439
ethyl (2S)-5-(4-hydroxyphenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 135407263
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
ethyl (2R)-5-(2-chlorophenyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 142588612
ethoxymethanethioic S-acid;methylcyclohexane
CID 142164305
ethyl (2R)-5-(2,6-difluoro-3-pyridinyl)-3,4-dihydro-2H-pyrrole-2-carboxylate
CID 67462542
ethyl 2-methyl-4,5-dihydro-1,3-oxazole-4-carboxylate
CID 538229
ethyl 2-(4-cyclohexylphenyl)cyclopropane-1-carboxylate
CID 70420444
ethyl 3,4-dihydro-2H-pyrrole-2-carboxylate
CID 72965039
ethyl 2-cyclobutylcycloprop-2-ene-1-carboxylate
CID 122219635
ethyl 4-(cycloheptylamino)cyclohexane-1-carboxylate
CID 54867024
ethyl 4-(cyclooctylamino)cyclohexane-1-carboxylate
CID 60934314

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyclooctyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-cyclooctyl-3,4-dihydro-2H-pyrrole-2-carboxylate (CID 145446733) is ethyl 5-cyclooctyl-3,4-dihydro-2H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-cyclooctyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-cyclooctyl-3,4-dihydro-2H-pyrrole-2-carboxylate is CCOC(=O)C1CCC(C2CCCCCCC2)=N1.
What is the InChIKey of ethyl 5-cyclooctyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
The InChIKey is SJTDGKUKYBJDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-2-18-15(17)14-11-10-13(16-14)12-8-6-4-3-5-7-9-12/h12,14H,2-11H2,1H3.
What are the key properties of ethyl 5-cyclooctyl-3,4-dihydro-2H-pyrrole-2-carboxylate?
ethyl 5-cyclooctyl-3,4-dihydro-2H-pyrrole-2-carboxylate has a molecular weight of 251.37 g/mol, XLogP of 3.51, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyclooctyl-3,4-dihydro-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 145446733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).