[(4aR,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-quinolin-4a-yl]methyl N-phenylcarbamate

C17H24N2O2 — CID 171921992

IUPAC[(4aR,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-quinolin-4a-yl]methyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OC[C@@]12CCCC[C@H]1NCCC2
InChIInChI=1S/C17H24N2O2/c20-16(19-14-7-2-1-3-8-14)21-13-17-10-5-4-9-15(17)18-12-6-11-17/h1-3,7-8,15,18H,4-6,9-13H2,(H,19,20)/t15-,17+/m1/s1
InChIKeyFPJMUPBEEXJERJ-WBVHZDCISA-N
MW288.39 g/mol
LogP3.55
Rot. Bonds3

About [(4aR,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-quinolin-4a-yl]methyl N-phenylcarbamate

[(4aR,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-quinolin-4a-yl]methyl N-phenylcarbamate (PubChem CID 171921992) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is [(4aR,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-quinolin-4a-yl]methyl N-phenylcarbamate.

Molecular Properties

Compound Name[(4aR,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-quinolin-4a-yl]methyl N-phenylcarbamate
PubChem CID171921992
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name[(4aR,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-quinolin-4a-yl]methyl N-phenylcarbamate
SMILESO=C(Nc1ccccc1)OC[C@@]12CCCC[C@H]1NCCC2
InChIInChI=1S/C17H24N2O2/c20-16(19-14-7-2-1-3-8-14)21-13-17-10-5-4-9-15(17)18-12-6-11-17/h1-3,7-8,15,18H,4-6,9-13H2,(H,19,20)/t15-,17+/m1/s1
InChIKeyFPJMUPBEEXJERJ-WBVHZDCISA-N
XLogP3.55
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(4aR,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-quinolin-4a-yl]methyl N-phenylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4aR,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-quinolin-4a-yl]methyl N-phenylcarbamate?
The IUPAC name of [(4aR,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-quinolin-4a-yl]methyl N-phenylcarbamate (CID 171921992) is [(4aR,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-quinolin-4a-yl]methyl N-phenylcarbamate.
What is the SMILES notation for [(4aR,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-quinolin-4a-yl]methyl N-phenylcarbamate?
The canonical SMILES for [(4aR,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-quinolin-4a-yl]methyl N-phenylcarbamate is O=C(Nc1ccccc1)OC[C@@]12CCCC[C@H]1NCCC2.
What is the InChIKey of [(4aR,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-quinolin-4a-yl]methyl N-phenylcarbamate?
The InChIKey is FPJMUPBEEXJERJ-WBVHZDCISA-N. The full InChI is InChI=1S/C17H24N2O2/c20-16(19-14-7-2-1-3-8-14)21-13-17-10-5-4-9-15(17)18-12-6-11-17/h1-3,7-8,15,18H,4-6,9-13H2,(H,19,20)/t15-,17+/m1/s1.
What are the key properties of [(4aR,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-quinolin-4a-yl]methyl N-phenylcarbamate?
[(4aR,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-quinolin-4a-yl]methyl N-phenylcarbamate has a molecular weight of 288.39 g/mol, XLogP of 3.55, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4aR,8aR)-2,3,4,5,6,7,8,8a-octahydro-1H-quinolin-4a-yl]methyl N-phenylcarbamate is sourced from PubChem (CID 171921992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).