ethyl 1-(benzylamino)cyclooctane-1-carboxylate

C18H27NO2 — CID 63524439

IUPACethyl 1-(benzylamino)cyclooctane-1-carboxylate
SMILESCCOC(=O)C1(NCc2ccccc2)CCCCCCC1
InChIInChI=1S/C18H27NO2/c1-2-21-17(20)18(13-9-4-3-5-10-14-18)19-15-16-11-7-6-8-12-16/h6-8,11-12,19H,2-5,9-10,13-15H2,1H3
InChIKeyBMJJCXQDSDNZMR-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.82
Rot. Bonds5

About ethyl 1-(benzylamino)cyclooctane-1-carboxylate

ethyl 1-(benzylamino)cyclooctane-1-carboxylate (PubChem CID 63524439) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is ethyl 1-(benzylamino)cyclooctane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(benzylamino)cyclooctane-1-carboxylate
PubChem CID63524439
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Nameethyl 1-(benzylamino)cyclooctane-1-carboxylate
SMILESCCOC(=O)C1(NCc2ccccc2)CCCCCCC1
InChIInChI=1S/C18H27NO2/c1-2-21-17(20)18(13-9-4-3-5-10-14-18)19-15-16-11-7-6-8-12-16/h6-8,11-12,19H,2-5,9-10,13-15H2,1H3
InChIKeyBMJJCXQDSDNZMR-UHFFFAOYSA-N
XLogP3.82
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(benzylamino)cyclooctane-1-carboxylate?
The IUPAC name of ethyl 1-(benzylamino)cyclooctane-1-carboxylate (CID 63524439) is ethyl 1-(benzylamino)cyclooctane-1-carboxylate.
What is the SMILES notation for ethyl 1-(benzylamino)cyclooctane-1-carboxylate?
The canonical SMILES for ethyl 1-(benzylamino)cyclooctane-1-carboxylate is CCOC(=O)C1(NCc2ccccc2)CCCCCCC1.
What is the InChIKey of ethyl 1-(benzylamino)cyclooctane-1-carboxylate?
The InChIKey is BMJJCXQDSDNZMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-2-21-17(20)18(13-9-4-3-5-10-14-18)19-15-16-11-7-6-8-12-16/h6-8,11-12,19H,2-5,9-10,13-15H2,1H3.
What are the key properties of ethyl 1-(benzylamino)cyclooctane-1-carboxylate?
ethyl 1-(benzylamino)cyclooctane-1-carboxylate has a molecular weight of 289.42 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(benzylamino)cyclooctane-1-carboxylate is sourced from PubChem (CID 63524439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).