1-phenylethyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate

C18H25NO2 — CID 66469893

IUPAC1-phenylethyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate
SMILESCC(OC(=O)C1CCC2CCCCC2N1)c1ccccc1
InChIInChI=1S/C18H25NO2/c1-13(14-7-3-2-4-8-14)21-18(20)17-12-11-15-9-5-6-10-16(15)19-17/h2-4,7-8,13,15-17,19H,5-6,9-12H2,1H3
InChIKeyJIOIYVTYYPADGZ-UHFFFAOYSA-N
MW287.40 g/mol
LogP3.60
Rot. Bonds3

About 1-phenylethyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate

1-phenylethyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate (PubChem CID 66469893) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is 1-phenylethyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate.

Molecular Properties

Compound Name1-phenylethyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate
PubChem CID66469893
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Name1-phenylethyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate
SMILESCC(OC(=O)C1CCC2CCCCC2N1)c1ccccc1
InChIInChI=1S/C18H25NO2/c1-13(14-7-3-2-4-8-14)21-18(20)17-12-11-15-9-5-6-10-16(15)19-17/h2-4,7-8,13,15-17,19H,5-6,9-12H2,1H3
InChIKeyJIOIYVTYYPADGZ-UHFFFAOYSA-N
XLogP3.60
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-(1-phenylethoxy)propyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119273555
N-methyl-N-phenyl-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66470763
1-(1,2,3,4,4a,5,6,7,8,8a-decahydroquinolin-2-yl)-2-phenylethanone
CID 116585916
1-phenylethyl (2S)-4-hydroxypyrrolidine-2-carboxylate
CID 61279063
(2-bromophenyl)methyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate
CID 82805789
tert-butyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate
CID 66469091
N-(4-hydroxy-4-phenylbutan-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 119337585
N-[(1S)-1-(furan-2-yl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 81399681
N-(2-methoxy-2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119278884
N-(2,6-dimethylphenyl)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxamide
CID 66470360
[(1S)-1-phenylethyl] 4-aminocyclohexane-1-carboxylate
CID 155402407
N-(2-hydroxy-2-phenylethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 43500062

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate?
The IUPAC name of 1-phenylethyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate (CID 66469893) is 1-phenylethyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate.
What is the SMILES notation for 1-phenylethyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate?
The canonical SMILES for 1-phenylethyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate is CC(OC(=O)C1CCC2CCCCC2N1)c1ccccc1.
What is the InChIKey of 1-phenylethyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate?
The InChIKey is JIOIYVTYYPADGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO2/c1-13(14-7-3-2-4-8-14)21-18(20)17-12-11-15-9-5-6-10-16(15)19-17/h2-4,7-8,13,15-17,19H,5-6,9-12H2,1H3.
What are the key properties of 1-phenylethyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate?
1-phenylethyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate has a molecular weight of 287.40 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-2-carboxylate is sourced from PubChem (CID 66469893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).