methyl 2-(3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)acetate;hydrochloride

C20H30ClNO2 — CID 45265079

IUPACmethyl 2-(3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)acetate;hydrochloride
SMILESCCC1CC2C(CC(=O)OC)C(Cc3ccccc3)CC1N2C.Cl
InChIInChI=1S/C20H29NO2.ClH/c1-4-15-11-19-17(13-20(22)23-3)16(12-18(15)21(19)2)10-14-8-6-5-7-9-14;/h5-9,15-19H,4,10-13H2,1-3H3;1H
InChIKeyRRQAPHAAKVVVJM-UHFFFAOYSA-N
MW351.92 g/mol
LogP3.95
Rot. Bonds5

About methyl 2-(3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)acetate;hydrochloride

methyl 2-(3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)acetate;hydrochloride (PubChem CID 45265079) has the molecular formula C20H30ClNO2 and a molecular weight of 351.92 g/mol. Its IUPAC name is methyl 2-(3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)acetate;hydrochloride.

Molecular Properties

Compound Namemethyl 2-(3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)acetate;hydrochloride
PubChem CID45265079
Molecular FormulaC20H30ClNO2
Molecular Weight351.92 g/mol
Exact Mass351.20
IUPAC Namemethyl 2-(3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)acetate;hydrochloride
SMILESCCC1CC2C(CC(=O)OC)C(Cc3ccccc3)CC1N2C.Cl
InChIInChI=1S/C20H29NO2.ClH/c1-4-15-11-19-17(13-20(22)23-3)16(12-18(15)21(19)2)10-14-8-6-5-7-9-14;/h5-9,15-19H,4,10-13H2,1-3H3;1H
InChIKeyRRQAPHAAKVVVJM-UHFFFAOYSA-N
XLogP3.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.92
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)acetate;hydrochloride?
The IUPAC name of methyl 2-(3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)acetate;hydrochloride (CID 45265079) is methyl 2-(3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)acetate;hydrochloride.
What is the SMILES notation for methyl 2-(3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)acetate;hydrochloride?
The canonical SMILES for methyl 2-(3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)acetate;hydrochloride is CCC1CC2C(CC(=O)OC)C(Cc3ccccc3)CC1N2C.Cl.
What is the InChIKey of methyl 2-(3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)acetate;hydrochloride?
The InChIKey is RRQAPHAAKVVVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO2.ClH/c1-4-15-11-19-17(13-20(22)23-3)16(12-18(15)21(19)2)10-14-8-6-5-7-9-14;/h5-9,15-19H,4,10-13H2,1-3H3;1H.
What are the key properties of methyl 2-(3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)acetate;hydrochloride?
methyl 2-(3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)acetate;hydrochloride has a molecular weight of 351.92 g/mol, XLogP of 3.95, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)acetate;hydrochloride is sourced from PubChem (CID 45265079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).