[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

C16H16N2O5 — CID 3591390

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H16N2O5/c1-18-6-2-3-12(18)16(20)23-10-15(19)17-11-4-5-13-14(9-11)22-8-7-21-13/h2-6,9H,7-8,10H2,1H3,(H,17,19)
InChIKeyNTSXUXDBZHDLKV-UHFFFAOYSA-N
MW316.31 g/mol
LogP1.59
Rot. Bonds4

About [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (PubChem CID 3591390) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
PubChem CID3591390
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
SMILESCn1cccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H16N2O5/c1-18-6-2-3-12(18)16(20)23-10-15(19)17-11-4-5-13-14(9-11)22-8-7-21-13/h2-6,9H,7-8,10H2,1H3,(H,17,19)
InChIKeyNTSXUXDBZHDLKV-UHFFFAOYSA-N
XLogP1.59
TPSA78.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3,4-dimethoxyphenyl)pyridine-2-carboxamide
CID 2447227
[1-(1,3-Benzodioxol-5-ylamino)-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 3975717
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(2-pyridinylcarbonyl)hydrazono]butanamide
CID 9592021
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 2-ethoxypyridine-3-carboxylate
CID 2338127
N-(2,3-dihydro-1,4-benzodioxin-6-yl)pyridine-2-carboxamide
CID 2568591
N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[4-(pyridine-2-carbonylamino)phenyl]oxamide
CID 3220639
N-2,3-dihydro-1,4-benzodioxin-6-yl-4-methyl-1,3-oxazole-5-carboxamide
CID 3238201
ethyl 4-((2,3-dihydrobenzo[b][1,4]dioxin-6-yl)carbamoyl)-1-ethyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 3239136
[1-(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl] 5-methylpyrazine-2-carboxylate
CID 6915444
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-methyl-2-pyrrolecarboxamide
CID 25161990
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate
CID 2099825
[1-(1,3-Benzodioxol-5-ylamino)-1-oxopropan-2-yl] 1-methylpyrrole-2-carboxylate
CID 3656277

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate (CID 3591390) is [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is Cn1cccc1C(=O)OCC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
The InChIKey is NTSXUXDBZHDLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O5/c1-18-6-2-3-12(18)16(20)23-10-15(19)17-11-4-5-13-14(9-11)22-8-7-21-13/h2-6,9H,7-8,10H2,1H3,(H,17,19).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate has a molecular weight of 316.31 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl] 1-methylpyrrole-2-carboxylate is sourced from PubChem (CID 3591390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).