[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate

C17H20N2O7 — CID 9454862

IUPAC[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCOC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c1C
InChIInChI=1S/C17H20N2O7/c1-10-7-13(12(3)18(10)11(2)8-24-4)14(20)9-25-17(21)15-5-6-16(26-15)19(22)23/h5-7,11H,8-9H2,1-4H3/t11-/m0/s1
InChIKeyVXVTZNFDFYGEGX-NSHDSACASA-N
MW364.35 g/mol
LogP2.85
Rot. Bonds8

About [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate

[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate (PubChem CID 9454862) has the molecular formula C17H20N2O7 and a molecular weight of 364.35 g/mol. Its IUPAC name is [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate.

Molecular Properties

Compound Name[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
PubChem CID9454862
Molecular FormulaC17H20N2O7
Molecular Weight364.35 g/mol
Exact Mass364.13
IUPAC Name[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate
SMILESCOC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c1C
InChIInChI=1S/C17H20N2O7/c1-10-7-13(12(3)18(10)11(2)8-24-4)14(20)9-25-17(21)15-5-6-16(26-15)19(22)23/h5-7,11H,8-9H2,1-4H3/t11-/m0/s1
InChIKeyVXVTZNFDFYGEGX-NSHDSACASA-N
XLogP2.85
TPSA113.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.35
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2626732
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 18075368
[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(2-nitrophenyl)acetate
CID 46817318
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-bromobenzoate
CID 7775320
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methoxybenzoate
CID 7861869
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2094209
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 7417039
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3,4-dichlorobenzoate
CID 2409620
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2,3,4-trimethoxybenzoate
CID 7758400
2-(2-methoxy-5-nitrophenoxy)-1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]ethanone
CID 7931762
1-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-(4-methyl-2-nitrophenoxy)ethanone
CID 8564515
[2-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 1-oxidopyridin-1-ium-2-carboxylate
CID 7774415

Frequently Asked Questions

What is the IUPAC name of [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The IUPAC name of [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate (CID 9454862) is [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate.
What is the SMILES notation for [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The canonical SMILES for [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate is COC[C@H](C)n1c(C)cc(C(=O)COC(=O)c2ccc([N+](=O)[O-])o2)c1C.
What is the InChIKey of [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
The InChIKey is VXVTZNFDFYGEGX-NSHDSACASA-N. The full InChI is InChI=1S/C17H20N2O7/c1-10-7-13(12(3)18(10)11(2)8-24-4)14(20)9-25-17(21)15-5-6-16(26-15)19(22)23/h5-7,11H,8-9H2,1-4H3/t11-/m0/s1.
What are the key properties of [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate?
[2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate has a molecular weight of 364.35 g/mol, XLogP of 2.85, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 5-nitrofuran-2-carboxylate is sourced from PubChem (CID 9454862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).