[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C23H21NO5 — CID 9491198

IUPAC[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc2c(c1)OCCO2)c1cccc2ccccc12
InChIInChI=1S/C23H21NO5/c1-15(18-8-4-6-16-5-2-3-7-19(16)18)24-22(25)14-29-23(26)17-9-10-20-21(13-17)28-12-11-27-20/h2-10,13,15H,11-12,14H2,1H3,(H,24,25)/t15-/m1/s1
InChIKeyXSGQTTVSUMTKMT-OAHLLOKOSA-N
MW391.42 g/mol
LogP3.65
Rot. Bonds5

About [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 9491198) has the molecular formula C23H21NO5 and a molecular weight of 391.42 g/mol. Its IUPAC name is [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID9491198
Molecular FormulaC23H21NO5
Molecular Weight391.42 g/mol
Exact Mass391.14
IUPAC Name[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESC[C@@H](NC(=O)COC(=O)c1ccc2c(c1)OCCO2)c1cccc2ccccc12
InChIInChI=1S/C23H21NO5/c1-15(18-8-4-6-16-5-2-3-7-19(16)18)24-22(25)14-29-23(26)17-9-10-20-21(13-17)28-12-11-27-20/h2-10,13,15H,11-12,14H2,1H3,(H,24,25)/t15-/m1/s1
InChIKeyXSGQTTVSUMTKMT-OAHLLOKOSA-N
XLogP3.65
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-chlorobenzoate
CID 55397519
[2-oxo-2-[[(1R)-1-thiophen-2-ylethyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 8820003
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 9228968
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417009
[2-[[(1S)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-fluoro-4-methylbenzoate
CID 9387168
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 3-acetamidobenzoate
CID 9491544
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 2580291
[2-[[(1R)-1-[4-(2-methylpropyl)phenyl]ethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7841864
[2-[[(1R)-1-cyclopropylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491217
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7519038
[2-(1-naphthalen-1-ylethylamino)-2-oxoethyl] 3-(propan-2-ylsulfamoyl)benzoate
CID 55402128
[2-oxo-2-(propan-2-ylamino)ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556610

Frequently Asked Questions

What is the IUPAC name of [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 9491198) is [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is C[C@@H](NC(=O)COC(=O)c1ccc2c(c1)OCCO2)c1cccc2ccccc12.
What is the InChIKey of [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is XSGQTTVSUMTKMT-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H21NO5/c1-15(18-8-4-6-16-5-2-3-7-19(16)18)24-22(25)14-29-23(26)17-9-10-20-21(13-17)28-12-11-27-20/h2-10,13,15H,11-12,14H2,1H3,(H,24,25)/t15-/m1/s1.
What are the key properties of [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 391.42 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 9491198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).