[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

C21H23NO5 — CID 7519038

IUPAC[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCCC[C@H](NC(=O)COC(=O)c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C21H23NO5/c1-2-6-17(15-7-4-3-5-8-15)22-20(23)14-27-21(24)16-9-10-18-19(13-16)26-12-11-25-18/h3-5,7-10,13,17H,2,6,11-12,14H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyVYWXBVUYERFSPI-KRWDZBQOSA-N
MW369.42 g/mol
LogP3.27
Rot. Bonds7

About [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate

[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (PubChem CID 7519038) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
PubChem CID7519038
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
SMILESCCC[C@H](NC(=O)COC(=O)c1ccc2c(c1)OCCO2)c1ccccc1
InChIInChI=1S/C21H23NO5/c1-2-6-17(15-7-4-3-5-8-15)22-20(23)14-27-21(24)16-9-10-18-19(13-16)26-12-11-25-18/h3-5,7-10,13,17H,2,6,11-12,14H2,1H3,(H,22,23)/t17-/m0/s1
InChIKeyVYWXBVUYERFSPI-KRWDZBQOSA-N
XLogP3.27
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate with MolForge

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Related Compounds

[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxylate
CID 7646335
1-O-methyl 4-O-[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] benzene-1,4-dicarboxylate
CID 7521657
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 4-methylbenzoate
CID 7594600
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 3-amino-4-chlorobenzoate
CID 7594617
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417009
[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
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 1,3-benzodioxole-5-carboxylate
CID 2556650
[2-oxo-2-(1-phenylbutylamino)ethyl] 1H-indazole-6-carboxylate
CID 55528564
[2-oxo-2-(1-phenylbutylamino)ethyl] 4-[(2,6-dimethylmorpholin-4-yl)methyl]benzoate
CID 55995069
[2-oxo-2-[[(1R)-1-phenylbutyl]amino]ethyl] 2H-chromene-3-carboxylate
CID 8748961
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9491198

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The IUPAC name of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate (CID 7519038) is [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The canonical SMILES for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is CCC[C@H](NC(=O)COC(=O)c1ccc2c(c1)OCCO2)c1ccccc1.
What is the InChIKey of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
The InChIKey is VYWXBVUYERFSPI-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H23NO5/c1-2-6-17(15-7-4-3-5-8-15)22-20(23)14-27-21(24)16-9-10-18-19(13-16)26-12-11-25-18/h3-5,7-10,13,17H,2,6,11-12,14H2,1H3,(H,22,23)/t17-/m0/s1.
What are the key properties of [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate?
[2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(1S)-1-phenylbutyl]amino]ethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate is sourced from PubChem (CID 7519038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).