[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

C22H25NO6 — CID 7646335

IUPAC[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCCC[C@@H](NC(=O)COC(=O)c1cc(OC)c2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C22H25NO6/c1-3-7-17(15-8-5-4-6-9-15)23-20(24)14-29-22(25)16-12-18(26-2)21-19(13-16)27-10-11-28-21/h4-6,8-9,12-13,17H,3,7,10-11,14H2,1-2H3,(H,23,24)/t17-/m1/s1
InChIKeyIFLYYFOWBSDVDH-QGZVFWFLSA-N
MW399.44 g/mol
LogP3.28
Rot. Bonds8

About [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate

[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (PubChem CID 7646335) has the molecular formula C22H25NO6 and a molecular weight of 399.44 g/mol. Its IUPAC name is [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
PubChem CID7646335
Molecular FormulaC22H25NO6
Molecular Weight399.44 g/mol
Exact Mass399.17
IUPAC Name[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
SMILESCCC[C@@H](NC(=O)COC(=O)c1cc(OC)c2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C22H25NO6/c1-3-7-17(15-8-5-4-6-9-15)23-20(24)14-29-22(25)16-12-18(26-2)21-19(13-16)27-10-11-28-21/h4-6,8-9,12-13,17H,3,7,10-11,14H2,1-2H3,(H,23,24)/t17-/m1/s1
InChIKeyIFLYYFOWBSDVDH-QGZVFWFLSA-N
XLogP3.28
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.44
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7519038
[2-oxo-2-[[(2S)-3-oxo-1-phenylbutan-2-yl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067138
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9066999
[2-oxo-2-(1-phenylbutylamino)ethyl] 3-chloro-4,5-dimethoxybenzoate
CID 55366060
[2-oxo-2-(propylamino)ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067051
[2-oxo-2-(1-phenylbutylamino)ethyl] 2,6-dimethoxybenzoate
CID 55365140
1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7521657
[2-[2-(2-fluorobenzoyl)hydrazinyl]-2-oxoethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 9067029
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate
CID 7594600
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7645790
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 4-chlorobenzoate
CID 7594546
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-(dimethylamino)benzoate
CID 7594646

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The IUPAC name of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate (CID 7646335) is [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The canonical SMILES for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is CCC[C@@H](NC(=O)COC(=O)c1cc(OC)c2c(c1)OCCO2)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
The InChIKey is IFLYYFOWBSDVDH-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H25NO6/c1-3-7-17(15-8-5-4-6-9-15)23-20(24)14-29-22(25)16-12-18(26-2)21-19(13-16)27-10-11-28-21/h4-6,8-9,12-13,17H,3,7,10-11,14H2,1-2H3,(H,23,24)/t17-/m1/s1.
What are the key properties of [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate?
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate has a molecular weight of 399.44 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate is sourced from PubChem (CID 7646335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).