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

C14H24ClNO2 — CID 11873269

IUPAC[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-2-chlorobutanoate
SMILESCC[C@H](Cl)C(=O)OC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C14H24ClNO2/c1-2-12(15)14(17)18-10-11-6-5-9-16-8-4-3-7-13(11)16/h11-13H,2-10H2,1H3/t11-,12-,13+/m0/s1
InChIKeyRMBGDEJIZNNLOF-RWMBFGLXSA-N
MW273.80 g/mol
LogP2.81
Rot. Bonds4

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

[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-2-chlorobutanoate (PubChem CID 11873269) has the molecular formula C14H24ClNO2 and a molecular weight of 273.80 g/mol. Its IUPAC name is [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-2-chlorobutanoate.

Molecular Properties

Compound Name[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-2-chlorobutanoate
PubChem CID11873269
Molecular FormulaC14H24ClNO2
Molecular Weight273.80 g/mol
Exact Mass273.15
IUPAC Name[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-2-chlorobutanoate
SMILESCC[C@H](Cl)C(=O)OC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C14H24ClNO2/c1-2-12(15)14(17)18-10-11-6-5-9-16-8-4-3-7-13(11)16/h11-13H,2-10H2,1H3/t11-,12-,13+/m0/s1
InChIKeyRMBGDEJIZNNLOF-RWMBFGLXSA-N
XLogP2.81
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.80
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl butanoate
CID 3718427
[(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 prop-2-enoate
CID 3517032
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-(4-chlorophenoxy)propanoate
CID 10906753
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 4-chlorobutanoate
CID 6351734
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,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl heptanoate;hydrochloride
CID 52993527
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-(4-chlorophenyl)sulfanylpropanoate
CID 11003112
6-O-[[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl] 1-O-methyl hexanedioate
CID 11874133
1-ethyl-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 20980731
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-phenylsulfanylpropanoate
CID 10980529
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-piperidine-2-carboxylate
CID 11911375

Frequently Asked Questions

What is the IUPAC name of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-2-chlorobutanoate?
The IUPAC name of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-2-chlorobutanoate (CID 11873269) is [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-2-chlorobutanoate.
What is the SMILES notation for [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-2-chlorobutanoate?
The canonical SMILES for [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-2-chlorobutanoate is CC[C@H](Cl)C(=O)OC[C@@H]1CCCN2CCCC[C@H]12.
What is the InChIKey of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-2-chlorobutanoate?
The InChIKey is RMBGDEJIZNNLOF-RWMBFGLXSA-N. The full InChI is InChI=1S/C14H24ClNO2/c1-2-12(15)14(17)18-10-11-6-5-9-16-8-4-3-7-13(11)16/h11-13H,2-10H2,1H3/t11-,12-,13+/m0/s1.
What are the key properties of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-2-chlorobutanoate?
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-2-chlorobutanoate has a molecular weight of 273.80 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-2-chlorobutanoate is sourced from PubChem (CID 11873269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).