(4aR,8aR)-5-(3-chloropropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine

C11H20ClNO — CID 129389725

IUPAC(4aR,8aR)-5-(3-chloropropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine
SMILESClCCCN1CCC[C@H]2OCCC[C@H]21
InChIInChI=1S/C11H20ClNO/c12-6-3-8-13-7-1-5-11-10(13)4-2-9-14-11/h10-11H,1-9H2/t10-,11-/m1/s1
InChIKeyLWTLIMXYTXOIBO-GHMZBOCLSA-N
MW217.74 g/mol
LogP2.26
Rot. Bonds3

About (4aR,8aR)-5-(3-chloropropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine

(4aR,8aR)-5-(3-chloropropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine (PubChem CID 129389725) has the molecular formula C11H20ClNO and a molecular weight of 217.74 g/mol. Its IUPAC name is (4aR,8aR)-5-(3-chloropropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine.

Molecular Properties

Compound Name(4aR,8aR)-5-(3-chloropropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine
PubChem CID129389725
Molecular FormulaC11H20ClNO
Molecular Weight217.74 g/mol
Exact Mass217.12
IUPAC Name(4aR,8aR)-5-(3-chloropropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine
SMILESClCCCN1CCC[C@H]2OCCC[C@H]21
InChIInChI=1S/C11H20ClNO/c12-6-3-8-13-7-1-5-11-10(13)4-2-9-14-11/h10-11H,1-9H2/t10-,11-/m1/s1
InChIKeyLWTLIMXYTXOIBO-GHMZBOCLSA-N
XLogP2.26
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.74
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (4aR,8aR)-5-(3-chloropropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine with MolForge

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Related Compounds

4-(6-chlorohexyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 62227452
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3-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-propylpropan-1-amine
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4-(oxolan-2-ylmethyl)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine
CID 84583277
5-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-N-propan-2-ylpentan-1-amine
CID 62448418
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N-(oxolan-2-ylmethyl)ethanamine
CID 55089832
1-(2,3,4,5a,6,7,8,8a-octahydrocyclopenta[b][1,4]oxazepin-5-yl)propan-2-amine
CID 131201727
1-(5-chloropentyl)-2-methylpyrrolidine
CID 61288938
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-N-(2-methylpropyl)butan-1-amine
CID 62436396
2-(3-chloropropyl)-1-(oxolan-2-ylmethyl)pyrrolidine
CID 63388857
2-[3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propyl]aniline
CID 107274411
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Frequently Asked Questions

What is the IUPAC name of (4aR,8aR)-5-(3-chloropropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine?
The IUPAC name of (4aR,8aR)-5-(3-chloropropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine (CID 129389725) is (4aR,8aR)-5-(3-chloropropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine.
What is the SMILES notation for (4aR,8aR)-5-(3-chloropropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine?
The canonical SMILES for (4aR,8aR)-5-(3-chloropropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine is ClCCCN1CCC[C@H]2OCCC[C@H]21.
What is the InChIKey of (4aR,8aR)-5-(3-chloropropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine?
The InChIKey is LWTLIMXYTXOIBO-GHMZBOCLSA-N. The full InChI is InChI=1S/C11H20ClNO/c12-6-3-8-13-7-1-5-11-10(13)4-2-9-14-11/h10-11H,1-9H2/t10-,11-/m1/s1.
What are the key properties of (4aR,8aR)-5-(3-chloropropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine?
(4aR,8aR)-5-(3-chloropropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine has a molecular weight of 217.74 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,8aR)-5-(3-chloropropyl)-2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridine is sourced from PubChem (CID 129389725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).