[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate

C16H21NO5 — CID 8849109

IUPAC[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@H]2CCCO2)c1C
InChIInChI=1S/C16H21NO5/c1-8-13(10(3)18)9(2)17-14(8)15(19)11(4)22-16(20)12-6-5-7-21-12/h11-12,17H,5-7H2,1-4H3/t11-,12-/m1/s1
InChIKeyDTKCROOWTKWYAT-VXGBXAGGSA-N
MW307.35 g/mol
LogP2.13
Rot. Bonds5

About [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate

[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate (PubChem CID 8849109) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
PubChem CID8849109
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate
SMILESCC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@H]2CCCO2)c1C
InChIInChI=1S/C16H21NO5/c1-8-13(10(3)18)9(2)17-14(8)15(19)11(4)22-16(20)12-6-5-7-21-12/h11-12,17H,5-7H2,1-4H3/t11-,12-/m1/s1
InChIKeyDTKCROOWTKWYAT-VXGBXAGGSA-N
XLogP2.13
TPSA85.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (1S,5R)-9-oxobicyclo[3.3.1]nonane-3-carboxylate
CID 8850136
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] benzoate
CID 40699203
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 8649636
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-bromo-2,5-dimethylfuran-3-carboxylate
CID 97065039
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 8650467
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-methylfuran-3-carboxylate
CID 8978339
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[1-[[(2R)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylpropan-1-one
CID 41118197
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-(3,5-dichlorophenoxy)propan-1-one
CID 8938836
[(2R)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7277347
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3,4-difluorobenzoate
CID 17394045
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methyl-5-propan-2-yl-1,2-oxazole-4-carboxylate
CID 17395005
[1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetate
CID 42925881

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate?
The IUPAC name of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate (CID 8849109) is [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate.
What is the SMILES notation for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate?
The canonical SMILES for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate is CC(=O)c1c(C)[nH]c(C(=O)[C@@H](C)OC(=O)[C@H]2CCCO2)c1C.
What is the InChIKey of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate?
The InChIKey is DTKCROOWTKWYAT-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H21NO5/c1-8-13(10(3)18)9(2)17-14(8)15(19)11(4)22-16(20)12-6-5-7-21-12/h11-12,17H,5-7H2,1-4H3/t11-,12-/m1/s1.
What are the key properties of [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate?
[(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate has a molecular weight of 307.35 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] (2R)-oxolane-2-carboxylate is sourced from PubChem (CID 8849109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).