methyl 2-[(1R,2R,3S,5R,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate

C20H29NO2 — CID 10615275

IUPACmethyl 2-[(1R,2R,3S,5R,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
SMILESCC[C@@H]1C[C@@H]2[C@H](CC(=O)OC)[C@@H](Cc3ccccc3)C[C@H]1N2C
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-RHQZKXFESA-N
MW315.46 g/mol
LogP3.53
Rot. Bonds5

About methyl 2-[(1R,2R,3S,5R,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate

methyl 2-[(1R,2R,3S,5R,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate (PubChem CID 10615275) has the molecular formula C20H29NO2 and a molecular weight of 315.46 g/mol. Its IUPAC name is methyl 2-[(1R,2R,3S,5R,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R,3S,5R,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
PubChem CID10615275
Molecular FormulaC20H29NO2
Molecular Weight315.46 g/mol
Exact Mass315.22
IUPAC Namemethyl 2-[(1R,2R,3S,5R,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
SMILESCC[C@@H]1C[C@@H]2[C@H](CC(=O)OC)[C@@H](Cc3ccccc3)C[C@H]1N2C
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-RHQZKXFESA-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-[(1R,2R,3S,5R,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(1R,2R,3S,5R,6S)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate
CID 10591458
methyl 2-(3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl)acetate;hydrochloride
CID 45265079
trans-methyl (1R,2R)-2-benzylcyclopropane-1-carboxylate
CID 71409329
tert-butyl (1R,3S,4R,5R)-3-benzyl-4-(2-methoxy-2-oxoethyl)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 102533093
methyl 2-[2-[(4-bromophenyl)methyl]cyclopropyl]acetate
CID 118946963
methyl 2-(4-benzoyl-1-benzyl-5-ethylpiperidin-3-yl)acetate
CID 102081555
methyl (1R,2S,3S,5R)-2-benzyl-8-methyl-8-azabicyclo[3.2.1]octane-3-carboxylate;hydrochloride
CID 90680162
methyl 2-[1-(3-phenylpropyl)piperidin-2-yl]acetate
CID 61034555
[(1S,2R)-2-methoxycyclopropyl]methylbenzene
CID 100914167
methyl 3-(4-benzylpiperidin-1-yl)propanoate
CID 43091070
methyl 2-[5-(benzylamino)-1-propylpiperidin-3-yl]acetate
CID 83993524
methyl 2-(1-benzyl-4-methylidenepyrrolidin-3-yl)acetate
CID 15265293

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R,3S,5R,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate?
The IUPAC name of methyl 2-[(1R,2R,3S,5R,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate (CID 10615275) is methyl 2-[(1R,2R,3S,5R,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,2R,3S,5R,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate?
The canonical SMILES for methyl 2-[(1R,2R,3S,5R,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate is CC[C@@H]1C[C@@H]2[C@H](CC(=O)OC)[C@@H](Cc3ccccc3)C[C@H]1N2C.
What is the InChIKey of methyl 2-[(1R,2R,3S,5R,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate?
The InChIKey is LDOYMNHWVXMDAX-RHQZKXFESA-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-[(1R,2R,3S,5R,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate?
methyl 2-[(1R,2R,3S,5R,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-[(1R,2R,3S,5R,6R)-3-benzyl-6-ethyl-8-methyl-8-azabicyclo[3.2.1]octan-2-yl]acetate is sourced from PubChem (CID 10615275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).