(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate

C20H20ClNO6 — CID 8842595

IUPAC(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate
SMILESC[C@H](NC(=O)COc1ccccc1)C(=O)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C20H20ClNO6/c1-13(22-18(23)11-26-17-5-3-2-4-6-17)20(24)27-10-15-8-16(21)7-14-9-25-12-28-19(14)15/h2-8,13H,9-12H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyJAVQNCBVWMPDIG-ZDUSSCGKSA-N
MW405.83 g/mol
LogP2.83
Rot. Bonds7

About (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate

(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate (PubChem CID 8842595) has the molecular formula C20H20ClNO6 and a molecular weight of 405.83 g/mol. Its IUPAC name is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate.

Molecular Properties

Compound Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate
PubChem CID8842595
Molecular FormulaC20H20ClNO6
Molecular Weight405.83 g/mol
Exact Mass405.10
IUPAC Name(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate
SMILESC[C@H](NC(=O)COc1ccccc1)C(=O)OCc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C20H20ClNO6/c1-13(22-18(23)11-26-17-5-3-2-4-6-17)20(24)27-10-15-8-16(21)7-14-9-25-12-28-19(14)15/h2-8,13H,9-12H2,1H3,(H,22,23)/t13-/m0/s1
InChIKeyJAVQNCBVWMPDIG-ZDUSSCGKSA-N
XLogP2.83
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate with MolForge

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Related Compounds

(2,4-dichlorophenyl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842112
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 55315603
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3-benzamido-3-phenylpropanoate
CID 42970741
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-(2-fluorophenoxy)acetate
CID 7842229
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-(carbamoylamino)-4-methylsulfanylbutanoate
CID 8579990
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methoxy]benzoic acid
CID 45394172
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate
CID 8842998
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-fluorobenzoate
CID 7508664
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 3,4-dimethylbenzoate
CID 7794134
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (1R)-2,2-dichloro-1-methylcyclopropane-1-carboxylate
CID 7864044
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 7807784
3-O-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 7778799

Frequently Asked Questions

What is the IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate?
The IUPAC name of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate (CID 8842595) is (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate.
What is the SMILES notation for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate?
The canonical SMILES for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate is C[C@H](NC(=O)COc1ccccc1)C(=O)OCc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate?
The InChIKey is JAVQNCBVWMPDIG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H20ClNO6/c1-13(22-18(23)11-26-17-5-3-2-4-6-17)20(24)27-10-15-8-16(21)7-14-9-25-12-28-19(14)15/h2-8,13H,9-12H2,1H3,(H,22,23)/t13-/m0/s1.
What are the key properties of (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate?
(6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate has a molecular weight of 405.83 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-4H-1,3-benzodioxin-8-yl)methyl (2S)-2-[(2-phenoxyacetyl)amino]propanoate is sourced from PubChem (CID 8842595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).