[2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] 3-methylbut-2-enoate

C16H17NO6 — CID 2464845

IUPAC[2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)NC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C16H17NO6/c1-10(2)7-15(19)22-9-14(18)17-16(20)13-8-21-11-5-3-4-6-12(11)23-13/h3-7,13H,8-9H2,1-2H3,(H,17,18,20)/t13-/m1/s1
InChIKeyRRZKEHCQVNHBNY-CYBMUJFWSA-N
MW319.31 g/mol
LogP0.98
Rot. Bonds4

About [2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] 3-methylbut-2-enoate

[2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] 3-methylbut-2-enoate (PubChem CID 2464845) has the molecular formula C16H17NO6 and a molecular weight of 319.31 g/mol. Its IUPAC name is [2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] 3-methylbut-2-enoate
PubChem CID2464845
Molecular FormulaC16H17NO6
Molecular Weight319.31 g/mol
Exact Mass319.11
IUPAC Name[2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)NC(=O)[C@H]1COc2ccccc2O1
InChIInChI=1S/C16H17NO6/c1-10(2)7-15(19)22-9-14(18)17-16(20)13-8-21-11-5-3-4-6-12(11)23-13/h3-7,13H,8-9H2,1-2H3,(H,17,18,20)/t13-/m1/s1
InChIKeyRRZKEHCQVNHBNY-CYBMUJFWSA-N
XLogP0.98
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 3-methylbut-2-enoate
CID 8759309
[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (E)-3-(4-nitrophenyl)prop-2-enoate
CID 2423250
[2-(carbamoylamino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4830645
(3S)-N-carbamoyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 95354893
[2-[2-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849410
[2-(ethoxycarbonylamino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861691
[2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-oxoethyl] 2-(furan-2-carbonylamino)propanoate
CID 3523899
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614981
[2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 7792228
[2-oxo-2-(propylamino)ethyl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 4676476
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7992338
[2-[2-[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinyl]-2-oxoethyl] 4-(hydroxymethyl)benzoate
CID 8524803

Frequently Asked Questions

What is the IUPAC name of [2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] 3-methylbut-2-enoate?
The IUPAC name of [2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] 3-methylbut-2-enoate (CID 2464845) is [2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] 3-methylbut-2-enoate is CC(C)=CC(=O)OCC(=O)NC(=O)[C@H]1COc2ccccc2O1.
What is the InChIKey of [2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] 3-methylbut-2-enoate?
The InChIKey is RRZKEHCQVNHBNY-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H17NO6/c1-10(2)7-15(19)22-9-14(18)17-16(20)13-8-21-11-5-3-4-6-12(11)23-13/h3-7,13H,8-9H2,1-2H3,(H,17,18,20)/t13-/m1/s1.
What are the key properties of [2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] 3-methylbut-2-enoate?
[2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] 3-methylbut-2-enoate has a molecular weight of 319.31 g/mol, XLogP of 0.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-2-oxoethyl] 3-methylbut-2-enoate is sourced from PubChem (CID 2464845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).