2-O-(5-methyl-2-oxooxolan-3-yl) 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C16H21NO6 — CID 75401925

IUPAC2-O-(5-methyl-2-oxooxolan-3-yl) 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCc1[nH]c(C(=O)OC2CC(C)OC2=O)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C16H21NO6/c1-7(2)21-15(19)12-9(4)13(17-10(12)5)16(20)23-11-6-8(3)22-14(11)18/h7-8,11,17H,6H2,1-5H3
InChIKeyWTXPWIYVDBNRFB-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.06
Rot. Bonds4

About 2-O-(5-methyl-2-oxooxolan-3-yl) 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

2-O-(5-methyl-2-oxooxolan-3-yl) 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 75401925) has the molecular formula C16H21NO6 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-O-(5-methyl-2-oxooxolan-3-yl) 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-(5-methyl-2-oxooxolan-3-yl) 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID75401925
Molecular FormulaC16H21NO6
Molecular Weight323.35 g/mol
Exact Mass323.14
IUPAC Name2-O-(5-methyl-2-oxooxolan-3-yl) 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCc1[nH]c(C(=O)OC2CC(C)OC2=O)c(C)c1C(=O)OC(C)C
InChIInChI=1S/C16H21NO6/c1-7(2)21-15(19)12-9(4)13(17-10(12)5)16(20)23-11-6-8(3)22-14(11)18/h7-8,11,17H,6H2,1-5H3
InChIKeyWTXPWIYVDBNRFB-UHFFFAOYSA-N
XLogP2.06
TPSA94.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2-O-ethyl 4-O-[(3R,5R)-5-methyl-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 41236498
2-O-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508865
propan-2-yl 5-(1-adamantylcarbamoyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 35809187
propan-2-yl 2,4-dimethyl-5-[(3R)-3-methylpiperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 41141736
2-O-[(2R)-1-oxo-1-(2-oxoimidazolidin-1-yl)propan-2-yl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 41013005
2-O-ethyl 4-O-[(3R)-2-oxooxolan-3-yl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2559094
propan-2-yl 5-(4-carbamoylpiperidine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 32978431
2-O-[2-[[(1S,2R)-2-methylcyclohexyl]amino]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508659
2-O-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8509037
propan-2-yl 5-[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 9489487
propan-2-yl 5-(4-cyclopentylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 134020604
2-O-[2-(tert-butylamino)-2-oxoethyl] 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 8508633

Frequently Asked Questions

What is the IUPAC name of 2-O-(5-methyl-2-oxooxolan-3-yl) 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-(5-methyl-2-oxooxolan-3-yl) 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 75401925) is 2-O-(5-methyl-2-oxooxolan-3-yl) 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-(5-methyl-2-oxooxolan-3-yl) 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-(5-methyl-2-oxooxolan-3-yl) 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is Cc1[nH]c(C(=O)OC2CC(C)OC2=O)c(C)c1C(=O)OC(C)C.
What is the InChIKey of 2-O-(5-methyl-2-oxooxolan-3-yl) 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is WTXPWIYVDBNRFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO6/c1-7(2)21-15(19)12-9(4)13(17-10(12)5)16(20)23-11-6-8(3)22-14(11)18/h7-8,11,17H,6H2,1-5H3.
What are the key properties of 2-O-(5-methyl-2-oxooxolan-3-yl) 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
2-O-(5-methyl-2-oxooxolan-3-yl) 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 323.35 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-(5-methyl-2-oxooxolan-3-yl) 4-O-propan-2-yl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 75401925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).