[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate

C16H15ClN2O5 — CID 51110603

IUPAC[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1cc(Cl)c[nH]1)NCC1COc2ccccc2O1
InChIInChI=1S/C16H15ClN2O5/c17-10-5-12(18-6-10)16(21)23-9-15(20)19-7-11-8-22-13-3-1-2-4-14(13)24-11/h1-6,11,18H,7-9H2,(H,19,20)
InChIKeyQOGXMUMOTMHHNH-UHFFFAOYSA-N
MW350.76 g/mol
LogP1.78
Rot. Bonds5

About [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate

[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate (PubChem CID 51110603) has the molecular formula C16H15ClN2O5 and a molecular weight of 350.76 g/mol. Its IUPAC name is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
PubChem CID51110603
Molecular FormulaC16H15ClN2O5
Molecular Weight350.76 g/mol
Exact Mass350.07
IUPAC Name[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
SMILESO=C(COC(=O)c1cc(Cl)c[nH]1)NCC1COc2ccccc2O1
InChIInChI=1S/C16H15ClN2O5/c17-10-5-12(18-6-10)16(21)23-9-15(20)19-7-11-8-22-13-3-1-2-4-14(13)24-11/h1-6,11,18H,7-9H2,(H,19,20)
InChIKeyQOGXMUMOTMHHNH-UHFFFAOYSA-N
XLogP1.78
TPSA89.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.76
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 7432274
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] naphthalene-2-carboxylate
CID 18171262
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] pyridine-2-carboxylate
CID 18171369
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3-hydroxybenzoate
CID 7433955
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 5-chloro-3-methyl-1-benzofuran-2-carboxylate
CID 8555890
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7432771
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 3-methylbenzoate
CID 7560338
2-(4-chloro-2,6-dimethylphenoxy)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 7758379
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2,6-dimethoxybenzoate
CID 18171281
[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 7533726
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 5-sulfamoylfuran-2-carboxylate
CID 55643961
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 2-chloro-4-nitrobenzoate
CID 55356232

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The IUPAC name of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate (CID 51110603) is [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The canonical SMILES for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate is O=C(COC(=O)c1cc(Cl)c[nH]1)NCC1COc2ccccc2O1.
What is the InChIKey of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
The InChIKey is QOGXMUMOTMHHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O5/c17-10-5-12(18-6-10)16(21)23-9-15(20)19-7-11-8-22-13-3-1-2-4-14(13)24-11/h1-6,11,18H,7-9H2,(H,19,20).
What are the key properties of [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate?
[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate has a molecular weight of 350.76 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 51110603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).