[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-benzoylcarbamate

C18H24N2O3 — CID 11894603

IUPAC[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-benzoylcarbamate
SMILESO=C(NC(=O)c1ccccc1)OC[C@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C18H24N2O3/c21-17(14-7-2-1-3-8-14)19-18(22)23-13-15-9-6-12-20-11-5-4-10-16(15)20/h1-3,7-8,15-16H,4-6,9-13H2,(H,19,21,22)/t15-,16-/m1/s1
InChIKeyFXQQNYZQTADODM-HZPDHXFCSA-N
MW316.40 g/mol
LogP2.82
Rot. Bonds3

About [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-benzoylcarbamate

[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-benzoylcarbamate (PubChem CID 11894603) has the molecular formula C18H24N2O3 and a molecular weight of 316.40 g/mol. Its IUPAC name is [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-benzoylcarbamate.

Molecular Properties

Compound Name[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-benzoylcarbamate
PubChem CID11894603
Molecular FormulaC18H24N2O3
Molecular Weight316.40 g/mol
Exact Mass316.18
IUPAC Name[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-benzoylcarbamate
SMILESO=C(NC(=O)c1ccccc1)OC[C@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C18H24N2O3/c21-17(14-7-2-1-3-8-14)19-18(22)23-13-15-9-6-12-20-11-5-4-10-16(15)20/h1-3,7-8,15-16H,4-6,9-13H2,(H,19,21,22)/t15-,16-/m1/s1
InChIKeyFXQQNYZQTADODM-HZPDHXFCSA-N
XLogP2.82
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-benzoylcarbamate?
The IUPAC name of [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-benzoylcarbamate (CID 11894603) is [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-benzoylcarbamate.
What is the SMILES notation for [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-benzoylcarbamate?
The canonical SMILES for [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-benzoylcarbamate is O=C(NC(=O)c1ccccc1)OC[C@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-benzoylcarbamate?
The InChIKey is FXQQNYZQTADODM-HZPDHXFCSA-N. The full InChI is InChI=1S/C18H24N2O3/c21-17(14-7-2-1-3-8-14)19-18(22)23-13-15-9-6-12-20-11-5-4-10-16(15)20/h1-3,7-8,15-16H,4-6,9-13H2,(H,19,21,22)/t15-,16-/m1/s1.
What are the key properties of [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-benzoylcarbamate?
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-benzoylcarbamate has a molecular weight of 316.40 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-benzoylcarbamate is sourced from PubChem (CID 11894603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).