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

C19H26ClNO3 — CID 10906753

IUPAC[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-(4-chlorophenoxy)propanoate
SMILESCC(Oc1ccc(Cl)cc1)C(=O)OC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C19H26ClNO3/c1-14(24-17-9-7-16(20)8-10-17)19(22)23-13-15-5-4-12-21-11-3-2-6-18(15)21/h7-10,14-15,18H,2-6,11-13H2,1H3/t14?,15-,18+/m0/s1
InChIKeyIABBAELMPGHNQF-JGNLYWJMSA-N
MW351.87 g/mol
LogP3.91
Rot. Bonds5

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

[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-(4-chlorophenoxy)propanoate (PubChem CID 10906753) has the molecular formula C19H26ClNO3 and a molecular weight of 351.87 g/mol. Its IUPAC name is [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-(4-chlorophenoxy)propanoate.

Molecular Properties

Compound Name[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-(4-chlorophenoxy)propanoate
PubChem CID10906753
Molecular FormulaC19H26ClNO3
Molecular Weight351.87 g/mol
Exact Mass351.16
IUPAC Name[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-(4-chlorophenoxy)propanoate
SMILESCC(Oc1ccc(Cl)cc1)C(=O)OC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C19H26ClNO3/c1-14(24-17-9-7-16(20)8-10-17)19(22)23-13-15-5-4-12-21-11-3-2-6-18(15)21/h7-10,14-15,18H,2-6,11-13H2,1H3/t14?,15-,18+/m0/s1
InChIKeyIABBAELMPGHNQF-JGNLYWJMSA-N
XLogP3.91
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.87
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-(4-chlorophenyl)sulfanylpropanoate
CID 11003112
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2,4-dichlorobenzoate
CID 11905182
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-phenylsulfanylpropanoate
CID 10980529
[2-(cyclopentylamino)-2-oxoethyl] (2S)-2-(4-chlorophenoxy)propanoate
CID 8867507
[4-[2-(4-chlorophenoxy)propanoyloxymethyl]phenyl]methyl 2-(4-chlorophenoxy)propanoate
CID 23737520
[(1S,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 3,4-difluorobenzoate
CID 7299226
2-(4-chlorophenoxy)-N-(cyclohexylmethyl)propanamide
CID 133164152
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
1-[2-(4-chlorophenoxy)propanoyl]piperidine-2-carboxylic acid
CID 43239854
[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-fluorobenzoate
CID 929092
[2-(cyclopropylamino)-2-oxoethyl] (2R)-2-(4-chlorophenoxy)propanoate
CID 8867384

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 2-(4-chlorophenoxy)propanoate?
The IUPAC name of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-(4-chlorophenoxy)propanoate (CID 10906753) is [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-(4-chlorophenoxy)propanoate.
What is the SMILES notation for [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-(4-chlorophenoxy)propanoate?
The canonical SMILES for [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-(4-chlorophenoxy)propanoate is CC(Oc1ccc(Cl)cc1)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 2-(4-chlorophenoxy)propanoate?
The InChIKey is IABBAELMPGHNQF-JGNLYWJMSA-N. The full InChI is InChI=1S/C19H26ClNO3/c1-14(24-17-9-7-16(20)8-10-17)19(22)23-13-15-5-4-12-21-11-3-2-6-18(15)21/h7-10,14-15,18H,2-6,11-13H2,1H3/t14?,15-,18+/m0/s1.
What are the key properties of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-(4-chlorophenoxy)propanoate?
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-(4-chlorophenoxy)propanoate has a molecular weight of 351.87 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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 2-(4-chlorophenoxy)propanoate is sourced from PubChem (CID 10906753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).