methyl 2-[(2S,3S,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate

C20H29NO2 — CID 18666793

IUPACmethyl 2-[(2S,3S,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
SMILESCC[C@@H]1CC2[C@@H](CC(=O)OC)[C@@H](Cc3ccccc3)CC1N2C
InChIInChI=1S/C20H29NO2/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/t15-,16+,17+,18?,19?/m1/s1
InChIKeyLDOYMNHWVXMDAX-WRDXCJKLSA-N
MW315.46 g/mol
LogP3.53
Rot. Bonds5

About methyl 2-[(2S,3S,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate

methyl 2-[(2S,3S,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate (PubChem CID 18666793) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is methyl 2-[(2S,3S,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(2S,3S,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
PubChem CID18666793
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Namemethyl 2-[(2S,3S,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
SMILESCC[C@@H]1CC2[C@@H](CC(=O)OC)[C@@H](Cc3ccccc3)CC1N2C
InChIInChI=1S/C20H29NO2/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/t15-,16+,17+,18?,19?/m1/s1
InChIKeyLDOYMNHWVXMDAX-WRDXCJKLSA-N
XLogP3.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 2-[(2S,3S,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2S,3S,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate?
The IUPAC name of methyl 2-[(2S,3S,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate (CID 18666793) is methyl 2-[(2S,3S,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(2S,3S,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate?
The canonical SMILES for methyl 2-[(2S,3S,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate is CC[C@@H]1CC2[C@@H](CC(=O)OC)[C@@H](Cc3ccccc3)CC1N2C.
What is the InChIKey of methyl 2-[(2S,3S,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate?
The InChIKey is LDOYMNHWVXMDAX-WRDXCJKLSA-N. The full InChI is InChI=1S/C20H29NO2/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/t15-,16+,17+,18?,19?/m1/s1.
What are the key properties of methyl 2-[(2S,3S,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate?
methyl 2-[(2S,3S,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate has a molecular weight of 315.46 g/mol, XLogP of 3.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2S,3S,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate is sourced from PubChem (CID 18666793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).