(4,5-dimethoxy-2-nitrophenyl)-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone

C15H20N2O7 — CID 170364413

IUPAC(4,5-dimethoxy-2-nitrophenyl)-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1C[C@@H](O)CN1C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O7/c1-22-8-9-4-10(18)7-16(9)15(19)11-5-13(23-2)14(24-3)6-12(11)17(20)21/h5-6,9-10,18H,4,7-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyPLRKKGITGISWGJ-VHSXEESVSA-N
MW340.33 g/mol
LogP0.83
Rot. Bonds6

About (4,5-dimethoxy-2-nitrophenyl)-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone

(4,5-dimethoxy-2-nitrophenyl)-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 170364413) has the molecular formula C15H20N2O7 and a molecular weight of 340.33 g/mol. Its IUPAC name is (4,5-dimethoxy-2-nitrophenyl)-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4,5-dimethoxy-2-nitrophenyl)-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID170364413
Molecular FormulaC15H20N2O7
Molecular Weight340.33 g/mol
Exact Mass340.13
IUPAC Name(4,5-dimethoxy-2-nitrophenyl)-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@@H]1C[C@@H](O)CN1C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20N2O7/c1-22-8-9-4-10(18)7-16(9)15(19)11-5-13(23-2)14(24-3)6-12(11)17(20)21/h5-6,9-10,18H,4,7-8H2,1-3H3/t9-,10+/m0/s1
InChIKeyPLRKKGITGISWGJ-VHSXEESVSA-N
XLogP0.83
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

[(2S,4R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypyrrolidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone
CID 90132571
(2S,4R)-1-(4-benzoyloxy-5-methoxy-2-nitrobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 14892248
(4,5-dimethoxy-2-nitrophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 58757584
[(2S,4S)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-(5-methoxy-4-methyl-2-nitrophenyl)methanone
CID 159200028
2-[(3R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1-(4,5-dimethoxy-2-nitrobenzoyl)pyrrolidin-3-yl]-2-oxoacetaldehyde
CID 87506469
[(2S,4R)-4-hydroxy-2-(hydroxymethyl)piperidin-1-yl]-[5-methoxy-2-nitro-4-tri(propan-2-yl)silyloxyphenyl]methanone
CID 164715949
[(3R)-3-hydroxy-4-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]-[4-[3-[4-[(2R)-4-hydroxy-2-methylpyrrolidine-1-carbonyl]-2-methoxy-5-nitrophenoxy]propoxy]-5-methoxy-2-nitrophenyl]methanone
CID 144946381
methyl (2S,4R)-1-[4-[5-[2-[(4-chlorophenyl)methoxy]-4-[(2S,4R)-4-hydroxy-2-methoxycarbonylpyrrolidine-1-carbonyl]-5-nitrophenoxy]pentoxy]-5-methoxy-2-nitrobenzoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 89404639
[(3R)-3-aminopyrrolidin-1-yl]-(4,5-dimethoxy-2-nitrophenyl)methanone;hydrochloride
CID 119412224
methyl (2S,4R)-1-[4-[5-[4-(2-ethoxycarbonyl-4-hydroxypyrrolidine-1-carbonyl)-2-methoxy-5-nitrophenoxy]pentoxy]-2-nitro-5-phenylmethoxybenzoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 90421133
(2S)-1-(4-butoxy-5-methoxy-2-nitrobenzoyl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]piperidin-4-one;(4-butoxy-5-methoxy-2-nitrophenyl)-[(2S,4S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-hydroxypiperidin-1-yl]methanone
CID 165029401
1-(4-hydroxy-5-methoxy-2-nitrobenzoyl)pyrrolidine-2-carbaldehyde
CID 73117320

Frequently Asked Questions

What is the IUPAC name of (4,5-dimethoxy-2-nitrophenyl)-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (4,5-dimethoxy-2-nitrophenyl)-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 170364413) is (4,5-dimethoxy-2-nitrophenyl)-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4,5-dimethoxy-2-nitrophenyl)-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (4,5-dimethoxy-2-nitrophenyl)-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone is COC[C@@H]1C[C@@H](O)CN1C(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of (4,5-dimethoxy-2-nitrophenyl)-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is PLRKKGITGISWGJ-VHSXEESVSA-N. The full InChI is InChI=1S/C15H20N2O7/c1-22-8-9-4-10(18)7-16(9)15(19)11-5-13(23-2)14(24-3)6-12(11)17(20)21/h5-6,9-10,18H,4,7-8H2,1-3H3/t9-,10+/m0/s1.
What are the key properties of (4,5-dimethoxy-2-nitrophenyl)-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
(4,5-dimethoxy-2-nitrophenyl)-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 340.33 g/mol, XLogP of 0.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,5-dimethoxy-2-nitrophenyl)-[(2S,4R)-4-hydroxy-2-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 170364413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).