1-O-tert-butyl 2-O-[(5-nitroquinolin-8-yl)oxymethyl] (2S)-pyrrolidine-1,2-dicarboxylate

C20H23N3O7 — CID 156758703

IUPAC1-O-tert-butyl 2-O-[(5-nitroquinolin-8-yl)oxymethyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCOc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C20H23N3O7/c1-20(2,3)30-19(25)22-11-5-7-15(22)18(24)29-12-28-16-9-8-14(23(26)27)13-6-4-10-21-17(13)16/h4,6,8-10,15H,5,7,11-12H2,1-3H3/t15-/m0/s1
InChIKeyWCFQSSUPVAYHGT-HNNXBMFYSA-N
MW417.42 g/mol
LogP3.42
Rot. Bonds5

About 1-O-tert-butyl 2-O-[(5-nitroquinolin-8-yl)oxymethyl] (2S)-pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[(5-nitroquinolin-8-yl)oxymethyl] (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 156758703) has the molecular formula C20H23N3O7 and a molecular weight of 417.42 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[(5-nitroquinolin-8-yl)oxymethyl] (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[(5-nitroquinolin-8-yl)oxymethyl] (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID156758703
Molecular FormulaC20H23N3O7
Molecular Weight417.42 g/mol
Exact Mass417.15
IUPAC Name1-O-tert-butyl 2-O-[(5-nitroquinolin-8-yl)oxymethyl] (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCOc1ccc([N+](=O)[O-])c2cccnc12
InChIInChI=1S/C20H23N3O7/c1-20(2,3)30-19(25)22-11-5-7-15(22)18(24)29-12-28-16-9-8-14(23(26)27)13-6-4-10-21-17(13)16/h4,6,8-10,15H,5,7,11-12H2,1-3H3/t15-/m0/s1
InChIKeyWCFQSSUPVAYHGT-HNNXBMFYSA-N
XLogP3.42
TPSA121.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[(5-nitroquinolin-8-yl)oxymethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[(5-nitroquinolin-8-yl)oxymethyl] (2S)-pyrrolidine-1,2-dicarboxylate (CID 156758703) is 1-O-tert-butyl 2-O-[(5-nitroquinolin-8-yl)oxymethyl] (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[(5-nitroquinolin-8-yl)oxymethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[(5-nitroquinolin-8-yl)oxymethyl] (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCOc1ccc([N+](=O)[O-])c2cccnc12.
What is the InChIKey of 1-O-tert-butyl 2-O-[(5-nitroquinolin-8-yl)oxymethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is WCFQSSUPVAYHGT-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23N3O7/c1-20(2,3)30-19(25)22-11-5-7-15(22)18(24)29-12-28-16-9-8-14(23(26)27)13-6-4-10-21-17(13)16/h4,6,8-10,15H,5,7,11-12H2,1-3H3/t15-/m0/s1.
What are the key properties of 1-O-tert-butyl 2-O-[(5-nitroquinolin-8-yl)oxymethyl] (2S)-pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[(5-nitroquinolin-8-yl)oxymethyl] (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 417.42 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[(5-nitroquinolin-8-yl)oxymethyl] (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 156758703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).