methyl (1S,2R,5R)-8-benzyl-2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate

C20H26N2O4 — CID 95801212

IUPACmethyl (1S,2R,5R)-8-benzyl-2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@]1(CC(=O)N(C)C)C(=O)C[C@H]2CC[C@@H]1N2Cc1ccccc1
InChIInChI=1S/C20H26N2O4/c1-21(2)18(24)12-20(19(25)26-3)16-10-9-15(11-17(20)23)22(16)13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3/t15-,16+,20-/m1/s1
InChIKeyVWFDYJRCOOVJST-GQIGUUNPSA-N
MW358.44 g/mol
LogP1.63
Rot. Bonds5

About methyl (1S,2R,5R)-8-benzyl-2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (1S,2R,5R)-8-benzyl-2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 95801212) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is methyl (1S,2R,5R)-8-benzyl-2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,2R,5R)-8-benzyl-2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID95801212
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Namemethyl (1S,2R,5R)-8-benzyl-2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)[C@@]1(CC(=O)N(C)C)C(=O)C[C@H]2CC[C@@H]1N2Cc1ccccc1
InChIInChI=1S/C20H26N2O4/c1-21(2)18(24)12-20(19(25)26-3)16-10-9-15(11-17(20)23)22(16)13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3/t15-,16+,20-/m1/s1
InChIKeyVWFDYJRCOOVJST-GQIGUUNPSA-N
XLogP1.63
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl 2-[2-(dimethylamino)-2-oxoethyl]-8-[(4-fluorophenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 110220649
methyl (1R,2S,5R)-8-benzyl-2-[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 124789663
methyl (1S,2S,5R)-8-benzyl-2-[(4-fluorophenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 95801145
methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 110220652
methyl (1S,2S,5R)-8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 95801219
methyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-3-oxo-2-(2-oxo-2-propoxyethyl)-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98070804
methyl 8-[(4-fluorophenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 110220624
methyl (1R,2S,5R)-2-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]-8-[(4-fluorophenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 124788577
methyl (1R,2R,5R)-2-(3-methoxy-3-oxopropyl)-8-[(3-methoxyphenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98070805
methyl (1R,2R,5R)-8-[(4-fluorophenyl)methyl]-2-(2-morpholin-4-ylethyl)-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 98070701
methyl (1S,5R)-8-benzyl-8-azabicyclo[3.2.1]octane-3-carboxylate
CID 129394412
methyl 1-benzyl-2-methylaziridine-2-carboxylate
CID 15098328

Frequently Asked Questions

What is the IUPAC name of methyl (1S,2R,5R)-8-benzyl-2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1S,2R,5R)-8-benzyl-2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 95801212) is methyl (1S,2R,5R)-8-benzyl-2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1S,2R,5R)-8-benzyl-2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1S,2R,5R)-8-benzyl-2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)[C@@]1(CC(=O)N(C)C)C(=O)C[C@H]2CC[C@@H]1N2Cc1ccccc1.
What is the InChIKey of methyl (1S,2R,5R)-8-benzyl-2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is VWFDYJRCOOVJST-GQIGUUNPSA-N. The full InChI is InChI=1S/C20H26N2O4/c1-21(2)18(24)12-20(19(25)26-3)16-10-9-15(11-17(20)23)22(16)13-14-7-5-4-6-8-14/h4-8,15-16H,9-13H2,1-3H3/t15-,16+,20-/m1/s1.
What are the key properties of methyl (1S,2R,5R)-8-benzyl-2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1S,2R,5R)-8-benzyl-2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 358.44 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,2R,5R)-8-benzyl-2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 95801212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).