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

C17H22Cl2N2O2 — CID 11874209

IUPAC[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(3,4-dichlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)OC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C17H22Cl2N2O2/c18-14-7-6-13(10-15(14)19)20-17(22)23-11-12-4-3-9-21-8-2-1-5-16(12)21/h6-7,10,12,16H,1-5,8-9,11H2,(H,20,22)/t12-,16+/m0/s1
InChIKeyPAORRCPMNVMKQF-BLLLJJGKSA-N
MW357.28 g/mol
LogP4.81
Rot. Bonds3

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

[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(3,4-dichlorophenyl)carbamate (PubChem CID 11874209) has the molecular formula C17H22Cl2N2O2 and a molecular weight of 357.28 g/mol. Its IUPAC name is [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(3,4-dichlorophenyl)carbamate.

Molecular Properties

Compound Name[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(3,4-dichlorophenyl)carbamate
PubChem CID11874209
Molecular FormulaC17H22Cl2N2O2
Molecular Weight357.28 g/mol
Exact Mass356.11
IUPAC Name[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(3,4-dichlorophenyl)carbamate
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)OC[C@@H]1CCCN2CCCC[C@H]12
InChIInChI=1S/C17H22Cl2N2O2/c18-14-7-6-13(10-15(14)19)20-17(22)23-11-12-4-3-9-21-8-2-1-5-16(12)21/h6-7,10,12,16H,1-5,8-9,11H2,(H,20,22)/t12-,16+/m0/s1
InChIKeyPAORRCPMNVMKQF-BLLLJJGKSA-N
XLogP4.81
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.28
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-benzoylcarbamate
CID 11894603
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(4-chloro-2-fluorophenoxy)sulfonylcarbamate
CID 7310623
cyclopentyl N-(3,4-dichlorophenyl)carbamate
CID 5110802
[(1S,9aS)-1,2,3,4,5,6,7,8,9,9a-decahydroquinolizin-5-ium-1-yl]methyl N-(4-chlorophenyl)carbamate
CID 7290179
[(1R,9aS)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-methoxyacetate
CID 6541326
N-(3,4-dichlorophenyl)-2-[(2S)-2-methylpiperidin-1-yl]acetamide
CID 2697918
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl prop-2-enoate
CID 3517032
ethyl 5-[[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methoxycarbonylamino]thiadiazole-4-carboxylate
CID 98201549
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl (2S)-2-chlorobutanoate
CID 11873269
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl 2-hydroxybenzoate
CID 11915168
2-[(1S,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]-N-(2,6-dichlorophenyl)acetamide
CID 3074823
2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-ylmethyl N-(3-fluorophenoxy)sulfonylcarbamate
CID 3956976

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 N-(3,4-dichlorophenyl)carbamate?
The IUPAC name of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(3,4-dichlorophenyl)carbamate (CID 11874209) is [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(3,4-dichlorophenyl)carbamate.
What is the SMILES notation for [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(3,4-dichlorophenyl)carbamate?
The canonical SMILES for [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(3,4-dichlorophenyl)carbamate is O=C(Nc1ccc(Cl)c(Cl)c1)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 N-(3,4-dichlorophenyl)carbamate?
The InChIKey is PAORRCPMNVMKQF-BLLLJJGKSA-N. The full InChI is InChI=1S/C17H22Cl2N2O2/c18-14-7-6-13(10-15(14)19)20-17(22)23-11-12-4-3-9-21-8-2-1-5-16(12)21/h6-7,10,12,16H,1-5,8-9,11H2,(H,20,22)/t12-,16+/m0/s1.
What are the key properties of [(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(3,4-dichlorophenyl)carbamate?
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(3,4-dichlorophenyl)carbamate has a molecular weight of 357.28 g/mol, XLogP of 4.81, 3 rotatable bonds, 1 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 N-(3,4-dichlorophenyl)carbamate is sourced from PubChem (CID 11874209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).