methyl (1R,2R,5R)-2-(3-methoxy-3-oxopropyl)-8-[(3-methoxyphenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate

C21H27NO6 — CID 98070805

IUPACmethyl (1R,2R,5R)-2-(3-methoxy-3-oxopropyl)-8-[(3-methoxyphenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)CC[C@]1(C(=O)OC)C(=O)C[C@H]2CC[C@H]1N2Cc1cccc(OC)c1
InChIInChI=1S/C21H27NO6/c1-26-16-6-4-5-14(11-16)13-22-15-7-8-17(22)21(18(23)12-15,20(25)28-3)10-9-19(24)27-2/h4-6,11,15,17H,7-10,12-13H2,1-3H3/t15-,17-,21-/m1/s1
InChIKeyZEVUVDXHPCOHLV-QLVMHMETSA-N
MW389.45 g/mol
LogP2.11
Rot. Bonds7

About methyl (1R,2R,5R)-2-(3-methoxy-3-oxopropyl)-8-[(3-methoxyphenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate

methyl (1R,2R,5R)-2-(3-methoxy-3-oxopropyl)-8-[(3-methoxyphenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 98070805) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is methyl (1R,2R,5R)-2-(3-methoxy-3-oxopropyl)-8-[(3-methoxyphenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5R)-2-(3-methoxy-3-oxopropyl)-8-[(3-methoxyphenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID98070805
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Namemethyl (1R,2R,5R)-2-(3-methoxy-3-oxopropyl)-8-[(3-methoxyphenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCOC(=O)CC[C@]1(C(=O)OC)C(=O)C[C@H]2CC[C@H]1N2Cc1cccc(OC)c1
InChIInChI=1S/C21H27NO6/c1-26-16-6-4-5-14(11-16)13-22-15-7-8-17(22)21(18(23)12-15,20(25)28-3)10-9-19(24)27-2/h4-6,11,15,17H,7-10,12-13H2,1-3H3/t15-,17-,21-/m1/s1
InChIKeyZEVUVDXHPCOHLV-QLVMHMETSA-N
XLogP2.11
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,5R)-2-(3-methoxy-3-oxopropyl)-8-[(3-methoxyphenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate with MolForge

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Related Compounds

methyl (1R,2R,5S)-8-[(3-methoxyphenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 95801160
methyl (1S,2R,5R)-8-benzyl-2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 95801212
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
1'-cyclohexyl-8-[(3-methoxyphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-2,3'-pyrrolidine]-2',3,5'-trione
CID 110223456
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 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 2-[1-[(3-methoxyphenyl)methyl]piperidin-2-yl]acetate
CID 62028081
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
8-[(3-methoxyphenyl)methyl]-8-azabicyclo[3.2.1]octan-3-amine
CID 61233101
(1S,9R)-12-[(3-methoxyphenyl)methyl]-5-methyl-4,6,12-triazatricyclo[7.2.1.02,7]dodeca-2,4,6-triene
CID 95857543
(1S)-1-[(2R)-1-[(3-methoxyphenyl)methyl]piperidin-2-yl]ethanol
CID 95342192

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5R)-2-(3-methoxy-3-oxopropyl)-8-[(3-methoxyphenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of 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) is methyl (1R,2R,5R)-2-(3-methoxy-3-oxopropyl)-8-[(3-methoxyphenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,5R)-2-(3-methoxy-3-oxopropyl)-8-[(3-methoxyphenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2R,5R)-2-(3-methoxy-3-oxopropyl)-8-[(3-methoxyphenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate is COC(=O)CC[C@]1(C(=O)OC)C(=O)C[C@H]2CC[C@H]1N2Cc1cccc(OC)c1.
What is the InChIKey of methyl (1R,2R,5R)-2-(3-methoxy-3-oxopropyl)-8-[(3-methoxyphenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is ZEVUVDXHPCOHLV-QLVMHMETSA-N. The full InChI is InChI=1S/C21H27NO6/c1-26-16-6-4-5-14(11-16)13-22-15-7-8-17(22)21(18(23)12-15,20(25)28-3)10-9-19(24)27-2/h4-6,11,15,17H,7-10,12-13H2,1-3H3/t15-,17-,21-/m1/s1.
What are the key properties of methyl (1R,2R,5R)-2-(3-methoxy-3-oxopropyl)-8-[(3-methoxyphenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2R,5R)-2-(3-methoxy-3-oxopropyl)-8-[(3-methoxyphenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5R)-2-(3-methoxy-3-oxopropyl)-8-[(3-methoxyphenyl)methyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 98070805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).