methyl (1R,2R,5S)-8-[(3-methoxyphenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C20H25NO4 — CID 95801160

IUPACmethyl (1R,2R,5S)-8-[(3-methoxyphenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESC=CC[C@]1(C(=O)OC)C(=O)C[C@@H]2CC[C@H]1N2Cc1cccc(OC)c1
InChIInChI=1S/C20H25NO4/c1-4-10-20(19(23)25-3)17-9-8-15(12-18(20)22)21(17)13-14-6-5-7-16(11-14)24-2/h4-7,11,15,17H,1,8-10,12-13H2,2-3H3/t15-,17+,20+/m0/s1
InChIKeyCGIDQQOEELFCCF-XAUMDUMWSA-N
MW343.42 g/mol
LogP2.74
Rot. Bonds6

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

methyl (1R,2R,5S)-8-[(3-methoxyphenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 95801160) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is methyl (1R,2R,5S)-8-[(3-methoxyphenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,5S)-8-[(3-methoxyphenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID95801160
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Namemethyl (1R,2R,5S)-8-[(3-methoxyphenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESC=CC[C@]1(C(=O)OC)C(=O)C[C@@H]2CC[C@H]1N2Cc1cccc(OC)c1
InChIInChI=1S/C20H25NO4/c1-4-10-20(19(23)25-3)17-9-8-15(12-18(20)22)21(17)13-14-6-5-7-16(11-14)24-2/h4-7,11,15,17H,1,8-10,12-13H2,2-3H3/t15-,17+,20+/m0/s1
InChIKeyCGIDQQOEELFCCF-XAUMDUMWSA-N
XLogP2.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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 (1S,2R,5R)-8-benzyl-2-[2-(dimethylamino)-2-oxoethyl]-3-oxo-8-azabicyclo[3.2.1]octane-2-carboxylate
CID 95801212
1'-cyclohexyl-8-[(3-methoxyphenyl)methyl]spiro[8-azabicyclo[3.2.1]octane-2,3'-pyrrolidine]-2',3,5'-trione
CID 110223456
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
(5S)-5-ethenyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 57242076
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
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
2-[(2S)-1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl]-N-prop-2-enylacetamide
CID 25278630
methyl 2-[1-[(3-methoxyphenyl)methyl]piperidin-2-yl]acetate
CID 62028081
N-[(3R)-1-cyclopropyl-5-oxopyrrolidin-3-yl]-2-(3-methoxyphenyl)acetamide
CID 95968751
2-[1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]acetic acid
CID 61369953

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,5S)-8-[(3-methoxyphenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of methyl (1R,2R,5S)-8-[(3-methoxyphenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 95801160) is methyl (1R,2R,5S)-8-[(3-methoxyphenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for methyl (1R,2R,5S)-8-[(3-methoxyphenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for methyl (1R,2R,5S)-8-[(3-methoxyphenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate is C=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,5S)-8-[(3-methoxyphenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is CGIDQQOEELFCCF-XAUMDUMWSA-N. The full InChI is InChI=1S/C20H25NO4/c1-4-10-20(19(23)25-3)17-9-8-15(12-18(20)22)21(17)13-14-6-5-7-16(11-14)24-2/h4-7,11,15,17H,1,8-10,12-13H2,2-3H3/t15-,17+,20+/m0/s1.
What are the key properties of methyl (1R,2R,5S)-8-[(3-methoxyphenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
methyl (1R,2R,5S)-8-[(3-methoxyphenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 343.42 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,5S)-8-[(3-methoxyphenyl)methyl]-3-oxo-2-prop-2-enyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 95801160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).