[2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate

C16H19NO4 — CID 14843095

IUPAC[2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate
SMILESCOc1ccc(CN2C(=O)C3CC(OC(C)=O)C2C3)cc1
InChIInChI=1S/C16H19NO4/c1-10(18)21-15-8-12-7-14(15)17(16(12)19)9-11-3-5-13(20-2)6-4-11/h3-6,12,14-15H,7-9H2,1-2H3
InChIKeyJECDCCUNEWJERR-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.75
Rot. Bonds4

About [2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate

[2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate (PubChem CID 14843095) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is [2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate.

Molecular Properties

Compound Name[2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate
PubChem CID14843095
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name[2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate
SMILESCOc1ccc(CN2C(=O)C3CC(OC(C)=O)C2C3)cc1
InChIInChI=1S/C16H19NO4/c1-10(18)21-15-8-12-7-14(15)17(16(12)19)9-11-3-5-13(20-2)6-4-11/h3-6,12,14-15H,7-9H2,1-2H3
InChIKeyJECDCCUNEWJERR-UHFFFAOYSA-N
XLogP1.75
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(5R)-5-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidin-2-one
CID 124629774
(1S,4R,6S,9R,11S,14R)-2,7,12-tris[(4-methoxyphenyl)methyl]-2,7,12-triazaheptacyclo[12.6.1.04,19.06,18.09,17.011,16.015,20]henicosa-15,17,19-triene-3,8,13-trione
CID 56965843
5,11,17-tris[(4-methoxyphenyl)methyl]-5,11,17-triazaheptacyclo[14.2.1.14,7.110,13.02,15.03,8.09,14]henicosa-2,8,14-triene-6,12,18-trione
CID 75233524
4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]azetidin-2-one
CID 23254565
tert-butyl 1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylate
CID 10827429
[(3S)-1-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl] acetate
CID 155160735
[(3S)-1-[(4-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-3-yl] acetate
CID 162415715
[(3R)-1-[(4-methoxyphenyl)methyl]-6-oxo-2,3-dihydropyridin-3-yl] acetate
CID 162415890
(3S)-6-hydroxy-1-[(4-methoxyphenyl)methyl]-3-methylpiperidin-2-one
CID 139805560
3-methoxy-1-[(4-methoxyphenyl)methyl]-4-oxoazetidine-2-carboxylic acid
CID 102569921
(1R,2S,6S,7R)-4-[(4-methoxyphenyl)methyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98094774
(3S)-3-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 15896261

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate?
The IUPAC name of [2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate (CID 14843095) is [2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate.
What is the SMILES notation for [2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate?
The canonical SMILES for [2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate is COc1ccc(CN2C(=O)C3CC(OC(C)=O)C2C3)cc1.
What is the InChIKey of [2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate?
The InChIKey is JECDCCUNEWJERR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-10(18)21-15-8-12-7-14(15)17(16(12)19)9-11-3-5-13(20-2)6-4-11/h3-6,12,14-15H,7-9H2,1-2H3.
What are the key properties of [2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate?
[2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate has a molecular weight of 289.33 g/mol, XLogP of 1.75, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxyphenyl)methyl]-3-oxo-2-azabicyclo[2.2.1]heptan-6-yl] acetate is sourced from PubChem (CID 14843095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).