[5-(hydroxymethyl)-1-[(4-nitrophenyl)methoxy]pyrrolidin-3-yl] 2-methoxyacetate

C15H20N2O7 — CID 139708132

IUPAC[5-(hydroxymethyl)-1-[(4-nitrophenyl)methoxy]pyrrolidin-3-yl] 2-methoxyacetate
SMILESCOCC(=O)OC1CC(CO)N(OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H20N2O7/c1-22-10-15(19)24-14-6-13(8-18)16(7-14)23-9-11-2-4-12(5-3-11)17(20)21/h2-5,13-14,18H,6-10H2,1H3
InChIKeyWSSPIJKNJIQWOL-UHFFFAOYSA-N
MW340.33 g/mol
LogP0.65
Rot. Bonds8

About [5-(hydroxymethyl)-1-[(4-nitrophenyl)methoxy]pyrrolidin-3-yl] 2-methoxyacetate

[5-(hydroxymethyl)-1-[(4-nitrophenyl)methoxy]pyrrolidin-3-yl] 2-methoxyacetate (PubChem CID 139708132) has the molecular formula C15H20N2O7 and a molecular weight of 340.33 g/mol. Its IUPAC name is [5-(hydroxymethyl)-1-[(4-nitrophenyl)methoxy]pyrrolidin-3-yl] 2-methoxyacetate.

Molecular Properties

Compound Name[5-(hydroxymethyl)-1-[(4-nitrophenyl)methoxy]pyrrolidin-3-yl] 2-methoxyacetate
PubChem CID139708132
Molecular FormulaC15H20N2O7
Molecular Weight340.33 g/mol
Exact Mass340.13
IUPAC Name[5-(hydroxymethyl)-1-[(4-nitrophenyl)methoxy]pyrrolidin-3-yl] 2-methoxyacetate
SMILESCOCC(=O)OC1CC(CO)N(OCc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H20N2O7/c1-22-10-15(19)24-14-6-13(8-18)16(7-14)23-9-11-2-4-12(5-3-11)17(20)21/h2-5,13-14,18H,6-10H2,1H3
InChIKeyWSSPIJKNJIQWOL-UHFFFAOYSA-N
XLogP0.65
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.33
LogP ≤ 50.65
H-Bond Donors ≤ 51
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

[4-(methoxymethoxy)-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol
CID 139708141
[4-ethoxy-1-[(4-nitrophenyl)methoxy]pyrrolidin-2-yl]methanol
CID 139708137
(4-nitrophenyl)methyl (2S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 151341441
bis[(4-nitrophenyl)methyl] 4-sulfanylpyrazolidine-1,2-dicarboxylate
CID 10983428
(2S)-1-[(4-nitrophenyl)methoxy]pyrrolidine-2-carboxylic acid
CID 172793921
(4-nitrophenyl)methyl (2S,4R)-2-[(2-amino-2-oxoethoxy)methyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 18641549
(4-nitrophenyl)methyl (2S,4R)-2-(acetamidomethyl)-4-methylsulfonyloxypyrrolidine-1-carboxylate
CID 139608447
1-(cyclopropyloxymethyl)-4-nitrobenzene
CID 171836486
bis[(4-nitrophenyl)methyl] 4-hydroxypyrazolidine-1,2-dicarboxylate
CID 14852197
(4-nitrophenyl)methyl 4-methylsulfonyloxypiperidine-1-carboxylate
CID 22242766
(4-nitrophenyl)methyl (2S,4R)-4-methylsulfonyloxy-2-[(2-oxo-2-prop-2-enoxyethoxy)methyl]pyrrolidine-1-carboxylate
CID 18642547
(4-nitrophenyl)methyl 2-(2-amino-2-oxoethyl)sulfanyl-4-sulfanylpyrrolidine-1-carboxylate
CID 19990919

Frequently Asked Questions

What is the IUPAC name of [5-(hydroxymethyl)-1-[(4-nitrophenyl)methoxy]pyrrolidin-3-yl] 2-methoxyacetate?
The IUPAC name of [5-(hydroxymethyl)-1-[(4-nitrophenyl)methoxy]pyrrolidin-3-yl] 2-methoxyacetate (CID 139708132) is [5-(hydroxymethyl)-1-[(4-nitrophenyl)methoxy]pyrrolidin-3-yl] 2-methoxyacetate.
What is the SMILES notation for [5-(hydroxymethyl)-1-[(4-nitrophenyl)methoxy]pyrrolidin-3-yl] 2-methoxyacetate?
The canonical SMILES for [5-(hydroxymethyl)-1-[(4-nitrophenyl)methoxy]pyrrolidin-3-yl] 2-methoxyacetate is COCC(=O)OC1CC(CO)N(OCc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of [5-(hydroxymethyl)-1-[(4-nitrophenyl)methoxy]pyrrolidin-3-yl] 2-methoxyacetate?
The InChIKey is WSSPIJKNJIQWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O7/c1-22-10-15(19)24-14-6-13(8-18)16(7-14)23-9-11-2-4-12(5-3-11)17(20)21/h2-5,13-14,18H,6-10H2,1H3.
What are the key properties of [5-(hydroxymethyl)-1-[(4-nitrophenyl)methoxy]pyrrolidin-3-yl] 2-methoxyacetate?
[5-(hydroxymethyl)-1-[(4-nitrophenyl)methoxy]pyrrolidin-3-yl] 2-methoxyacetate has a molecular weight of 340.33 g/mol, XLogP of 0.65, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(hydroxymethyl)-1-[(4-nitrophenyl)methoxy]pyrrolidin-3-yl] 2-methoxyacetate is sourced from PubChem (CID 139708132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).