methyl (3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate;hydrochloride

C11H20ClNO2 — CID 146155167

IUPACmethyl (3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1CN[C@H]2CCCC[C@@H]2C1.Cl
InChIInChI=1S/C11H19NO2.ClH/c1-14-11(13)9-6-8-4-2-3-5-10(8)12-7-9;/h8-10,12H,2-7H2,1H3;1H/t8-,9+,10+;/m1./s1
InChIKeyBXVFWBCTLFRPHO-RDTSDOJCSA-N
MW233.74 g/mol
LogP1.75
Rot. Bonds1

About methyl (3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate;hydrochloride

methyl (3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate;hydrochloride (PubChem CID 146155167) has the molecular formula C11H20ClNO2 and a molecular weight of 233.74 g/mol. Its IUPAC name is methyl (3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate;hydrochloride
PubChem CID146155167
Molecular FormulaC11H20ClNO2
Molecular Weight233.74 g/mol
Exact Mass233.12
IUPAC Namemethyl (3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate;hydrochloride
SMILESCOC(=O)[C@@H]1CN[C@H]2CCCC[C@@H]2C1.Cl
InChIInChI=1S/C11H19NO2.ClH/c1-14-11(13)9-6-8-4-2-3-5-10(8)12-7-9;/h8-10,12H,2-7H2,1H3;1H/t8-,9+,10+;/m1./s1
InChIKeyBXVFWBCTLFRPHO-RDTSDOJCSA-N
XLogP1.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.74
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate;hydrochloride?
The IUPAC name of methyl (3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate;hydrochloride (CID 146155167) is methyl (3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl (3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate;hydrochloride?
The canonical SMILES for methyl (3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate;hydrochloride is COC(=O)[C@@H]1CN[C@H]2CCCC[C@@H]2C1.Cl.
What is the InChIKey of methyl (3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate;hydrochloride?
The InChIKey is BXVFWBCTLFRPHO-RDTSDOJCSA-N. The full InChI is InChI=1S/C11H19NO2.ClH/c1-14-11(13)9-6-8-4-2-3-5-10(8)12-7-9;/h8-10,12H,2-7H2,1H3;1H/t8-,9+,10+;/m1./s1.
What are the key properties of methyl (3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate;hydrochloride?
methyl (3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate;hydrochloride has a molecular weight of 233.74 g/mol, XLogP of 1.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4aR,8aS)-1,2,3,4,4a,5,6,7,8,8a-decahydroquinoline-3-carboxylate;hydrochloride is sourced from PubChem (CID 146155167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).