[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

C21H23NO5 — CID 2436876

IUPAC[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESC[C@@H](CCc1ccccc1)NC(=O)COC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H23NO5/c1-15(11-12-16-7-3-2-4-8-16)22-20(23)14-26-21(24)19-13-25-17-9-5-6-10-18(17)27-19/h2-10,15,19H,11-14H2,1H3,(H,22,23)/t15-,19+/m0/s1
InChIKeyWJHFAYDBASIETC-HNAYVOBHSA-N
MW369.42 g/mol
LogP2.51
Rot. Bonds7

About [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 2436876) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID2436876
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESC[C@@H](CCc1ccccc1)NC(=O)COC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C21H23NO5/c1-15(11-12-16-7-3-2-4-8-16)22-20(23)14-26-21(24)19-13-25-17-9-5-6-10-18(17)27-19/h2-10,15,19H,11-14H2,1H3,(H,22,23)/t15-,19+/m0/s1
InChIKeyWJHFAYDBASIETC-HNAYVOBHSA-N
XLogP2.51
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 ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7992338
2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-N-[(2R)-4-phenylbutan-2-yl]acetamide
CID 2196918
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7862192
[2-oxo-2-(propylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4676476
[2-[[(1R)-1-(3,4-dimethylphenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861441
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406918
[2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4830645
N-[4-(4-phenylbutan-2-ylcarbamoyl)phenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2921902
[2-[[(1S)-1-(3,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406836
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 55317684
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614496
[2-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 9406977

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 2436876) is [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is C[C@@H](CCc1ccccc1)NC(=O)COC(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is WJHFAYDBASIETC-HNAYVOBHSA-N. The full InChI is InChI=1S/C21H23NO5/c1-15(11-12-16-7-3-2-4-8-16)22-20(23)14-26-21(24)19-13-25-17-9-5-6-10-18(17)27-19/h2-10,15,19H,11-14H2,1H3,(H,22,23)/t15-,19+/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 2436876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).