2-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate

C17H14NO5- — CID 7246501

IUPAC2-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
SMILESC[C@@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C17H15NO5/c1-10-15(23-14-9-5-4-8-13(14)22-10)16(19)18-12-7-3-2-6-11(12)17(20)21/h2-10,15H,1H3,(H,18,19)(H,20,21)/p-1/t10-,15-/m0/s1
InChIKeyYXOJQGBDLMCBMY-BONVTDFDSA-M
MW312.30 g/mol
LogP1.22
Rot. Bonds3

About 2-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate

2-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate (PubChem CID 7246501) has the molecular formula C17H14NO5- and a molecular weight of 312.30 g/mol. Its IUPAC name is 2-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Name2-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
PubChem CID7246501
Molecular FormulaC17H14NO5-
Molecular Weight312.30 g/mol
Exact Mass312.09
IUPAC Name2-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
SMILESC[C@@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ccccc1C(=O)[O-]
InChIInChI=1S/C17H15NO5/c1-10-15(23-14-9-5-4-8-13(14)22-10)16(19)18-12-7-3-2-6-11(12)17(20)21/h2-10,15H,1H3,(H,18,19)(H,20,21)/p-1/t10-,15-/m0/s1
InChIKeyYXOJQGBDLMCBMY-BONVTDFDSA-M
XLogP1.22
TPSA87.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]benzoic acid
CID 2991809
(2R,3S)-2-methyl-N-(2-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7379074
(2S,3S)-2-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7246479
(2S,3S)-N-(2,5-dimethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 51641523
2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 78428488
2-methyl-N-(2-piperidin-1-ylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 55464601
(2S,3S)-2-methyl-N-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30008379
(2S,3R)-2-methyl-N-(5-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 30008387
methyl 4-chloro-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
CID 7393044
(2R,3S)-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41117101
(2S,3R)-N-(2,6-diethylphenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41077204
(2R,3R)-N-[5-(dimethylamino)-2-pyridinyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95156221

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate?
The IUPAC name of 2-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate (CID 7246501) is 2-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate.
What is the SMILES notation for 2-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate?
The canonical SMILES for 2-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate is C[C@@H]1Oc2ccccc2O[C@@H]1C(=O)Nc1ccccc1C(=O)[O-].
What is the InChIKey of 2-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate?
The InChIKey is YXOJQGBDLMCBMY-BONVTDFDSA-M. The full InChI is InChI=1S/C17H15NO5/c1-10-15(23-14-9-5-4-8-13(14)22-10)16(19)18-12-7-3-2-6-11(12)17(20)21/h2-10,15H,1H3,(H,18,19)(H,20,21)/p-1/t10-,15-/m0/s1.
What are the key properties of 2-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate?
2-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate has a molecular weight of 312.30 g/mol, XLogP of 1.22, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 7246501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).