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

C16H28N2O2 — CID 11911375

IUPAC[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-piperidine-2-carboxylate
SMILESO=C(OC[C@H]1CCCN2CCCC[C@H]12)[C@@H]1CCCCN1
InChIInChI=1S/C16H28N2O2/c19-16(14-7-1-3-9-17-14)20-12-13-6-5-11-18-10-4-2-8-15(13)18/h13-15,17H,1-12H2/t13-,14+,15-/m1/s1
InChIKeyMGGODHZFKDFFII-QLFBSQMISA-N
MW280.41 g/mol
LogP1.94
Rot. Bonds3

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

[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-piperidine-2-carboxylate (PubChem CID 11911375) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-piperidine-2-carboxylate.

Molecular Properties

Compound Name[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-piperidine-2-carboxylate
PubChem CID11911375
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Name[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-piperidine-2-carboxylate
SMILESO=C(OC[C@H]1CCCN2CCCC[C@H]12)[C@@H]1CCCCN1
InChIInChI=1S/C16H28N2O2/c19-16(14-7-1-3-9-17-14)20-12-13-6-5-11-18-10-4-2-8-15(13)18/h13-15,17H,1-12H2/t13-,14+,15-/m1/s1
InChIKeyMGGODHZFKDFFII-QLFBSQMISA-N
XLogP1.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-piperidine-2-carboxylate with MolForge

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Related Compounds

[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (3R)-piperidine-3-carboxylate
CID 7707948
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-methoxyacetate
CID 6541326
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl butanoate
CID 3718427
cyclopropylmethyl (2S)-piperidine-2-carboxylate
CID 66262951
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate
CID 3517032
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 4-chlorobutanoate
CID 6351734
6-O-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl] 1-O-methyl hexanedioate
CID 11874133
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-2-chlorobutanoate
CID 11873269
aminomethyl piperidine-2-carboxylate
CID 152636457
cis-[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (1S,2R)-2-bromo-1-methylcyclopropane-1-carboxylate
CID 11875175
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-naphthalen-1-ylacetate
CID 905125
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl heptanoate;hydrochloride
CID 52993527

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 (2S)-piperidine-2-carboxylate?
The IUPAC name of [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-piperidine-2-carboxylate (CID 11911375) is [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-piperidine-2-carboxylate.
What is the SMILES notation for [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-piperidine-2-carboxylate?
The canonical SMILES for [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-piperidine-2-carboxylate is O=C(OC[C@H]1CCCN2CCCC[C@H]12)[C@@H]1CCCCN1.
What is the InChIKey of [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-piperidine-2-carboxylate?
The InChIKey is MGGODHZFKDFFII-QLFBSQMISA-N. The full InChI is InChI=1S/C16H28N2O2/c19-16(14-7-1-3-9-17-14)20-12-13-6-5-11-18-10-4-2-8-15(13)18/h13-15,17H,1-12H2/t13-,14+,15-/m1/s1.
What are the key properties of [(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-piperidine-2-carboxylate?
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-piperidine-2-carboxylate has a molecular weight of 280.41 g/mol, XLogP of 1.94, 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 (2S)-piperidine-2-carboxylate is sourced from PubChem (CID 11911375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).