(5-nitroquinolin-8-yl)oxymethyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate

C19H21N3O6 — CID 159487714

IUPAC(5-nitroquinolin-8-yl)oxymethyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)C(=O)N1CCC[C@H]1C(=O)OCOc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C19H21N3O6/c1-12(2)18(23)21-10-4-6-15(21)19(24)28-11-27-16-8-7-14(22(25)26)13-5-3-9-20-17(13)16/h3,5,7-9,12,15H,4,6,10-11H2,1-2H3/t15-/m0/s1
InChIKeyLXUFPWWSKBIHJH-HNNXBMFYSA-N
MW387.39 g/mol
LogP2.67
Rot. Bonds6

About (5-nitroquinolin-8-yl)oxymethyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate

(5-nitroquinolin-8-yl)oxymethyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate (PubChem CID 159487714) has the molecular formula C19H21N3O6 and a molecular weight of 387.39 g/mol. Its IUPAC name is (5-nitroquinolin-8-yl)oxymethyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(5-nitroquinolin-8-yl)oxymethyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
PubChem CID159487714
Molecular FormulaC19H21N3O6
Molecular Weight387.39 g/mol
Exact Mass387.14
IUPAC Name(5-nitroquinolin-8-yl)oxymethyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate
SMILESCC(C)C(=O)N1CCC[C@H]1C(=O)OCOc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C19H21N3O6/c1-12(2)18(23)21-10-4-6-15(21)19(24)28-11-27-16-8-7-14(22(25)26)13-5-3-9-20-17(13)16/h3,5,7-9,12,15H,4,6,10-11H2,1-2H3/t15-/m0/s1
InChIKeyLXUFPWWSKBIHJH-HNNXBMFYSA-N
XLogP2.67
TPSA111.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 2-O-[(5-nitroquinolin-8-yl)oxymethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 156758703
(5-nitroquinolin-8-yl)oxymethyl 1-(pyridine-4-carbonyl)pyrrolidine-2-carboxylate
CID 163951231
1-O-methyl 6-O-[(5-nitroquinolin-8-yl)oxymethyl] hexanedioate
CID 149115733
ethyl 3-(5-nitroquinolin-8-yl)oxypropanoate
CID 60865673
N-cyclooctyl-2-(5-nitroquinolin-8-yl)oxyacetamide
CID 23987661
ethyl 1-(3-nitro-2-pyridinyl)pyrrolidine-2-carboxylate
CID 62004802
tris[(5-nitroquinolin-8-yl)oxymethyl] phosphate
CID 166679929
8-(2-chloroethoxy)-5-nitroquinoline
CID 60863321
[1-(pyridine-3-carbonyl)pyrrolidine-2-carbonyl] 5-nitroquinoline-8-carboxylate
CID 166687231
(5-nitroquinolin-8-yl) N,N-diethylcarbamate
CID 175460748
8-methoxy-5-nitroquinoline;nitric acid
CID 17380294
N'-hydroxy-2-(5-nitroquinolin-8-yl)oxyethanimidamide
CID 71320044

Frequently Asked Questions

What is the IUPAC name of (5-nitroquinolin-8-yl)oxymethyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate?
The IUPAC name of (5-nitroquinolin-8-yl)oxymethyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate (CID 159487714) is (5-nitroquinolin-8-yl)oxymethyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for (5-nitroquinolin-8-yl)oxymethyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate?
The canonical SMILES for (5-nitroquinolin-8-yl)oxymethyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate is CC(C)C(=O)N1CCC[C@H]1C(=O)OCOc1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of (5-nitroquinolin-8-yl)oxymethyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate?
The InChIKey is LXUFPWWSKBIHJH-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21N3O6/c1-12(2)18(23)21-10-4-6-15(21)19(24)28-11-27-16-8-7-14(22(25)26)13-5-3-9-20-17(13)16/h3,5,7-9,12,15H,4,6,10-11H2,1-2H3/t15-/m0/s1.
What are the key properties of (5-nitroquinolin-8-yl)oxymethyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate?
(5-nitroquinolin-8-yl)oxymethyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate has a molecular weight of 387.39 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-nitroquinolin-8-yl)oxymethyl (2S)-1-(2-methylpropanoyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 159487714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).