1-O-(2-methylbutan-2-yl) 2-O-[(2-nitrophenyl)methyl] pyrrolidine-1,2-dicarboxylate

C18H24N2O6 — CID 58143158

IUPAC1-O-(2-methylbutan-2-yl) 2-O-[(2-nitrophenyl)methyl] pyrrolidine-1,2-dicarboxylate
SMILESCCC(C)(C)OC(=O)N1CCCC1C(=O)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H24N2O6/c1-4-18(2,3)26-17(22)19-11-7-10-15(19)16(21)25-12-13-8-5-6-9-14(13)20(23)24/h5-6,8-9,15H,4,7,10-12H2,1-3H3
InChIKeyWQKJASBPVATBNJ-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.43
Rot. Bonds6

About 1-O-(2-methylbutan-2-yl) 2-O-[(2-nitrophenyl)methyl] pyrrolidine-1,2-dicarboxylate

1-O-(2-methylbutan-2-yl) 2-O-[(2-nitrophenyl)methyl] pyrrolidine-1,2-dicarboxylate (PubChem CID 58143158) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is 1-O-(2-methylbutan-2-yl) 2-O-[(2-nitrophenyl)methyl] pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-(2-methylbutan-2-yl) 2-O-[(2-nitrophenyl)methyl] pyrrolidine-1,2-dicarboxylate
PubChem CID58143158
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name1-O-(2-methylbutan-2-yl) 2-O-[(2-nitrophenyl)methyl] pyrrolidine-1,2-dicarboxylate
SMILESCCC(C)(C)OC(=O)N1CCCC1C(=O)OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H24N2O6/c1-4-18(2,3)26-17(22)19-11-7-10-15(19)16(21)25-12-13-8-5-6-9-14(13)20(23)24/h5-6,8-9,15H,4,7,10-12H2,1-3H3
InChIKeyWQKJASBPVATBNJ-UHFFFAOYSA-N
XLogP3.43
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

1-(chloromethyl)-2-nitrobenzene;1-O-(2-methylbutan-2-yl) 2-O-[(2-nitrophenyl)methyl] pyrrolidine-1,2-dicarboxylate;1-(2-methylbutan-2-yloxycarbonyl)pyrrolidine-2-carboxylic acid
CID 159553949
1-O-tert-butyl 2-O-(naphthalen-1-ylmethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908656
1-O-tert-butyl 2-O-[(3-chloro-2-fluorophenyl)methyl] pyrrolidine-1,2-dicarboxylate;propane
CID 145111822
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856
bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate
CID 87193432
(2-nitrophenyl)methyl carbamate
CID 21490181
ethyl 1-(2-fluoro-3-nitrobenzoyl)pyrrolidine-2-carboxylate
CID 126624209
2-O-[2-(benzylamino)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908618
1-O-tert-butyl 2-O-[2-oxo-2-(4-phenylmethoxyphenyl)ethyl] pyrrolidine-1,2-dicarboxylate
CID 118530918
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
CID 155769942
CID 155769942

Frequently Asked Questions

What is the IUPAC name of 1-O-(2-methylbutan-2-yl) 2-O-[(2-nitrophenyl)methyl] pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-(2-methylbutan-2-yl) 2-O-[(2-nitrophenyl)methyl] pyrrolidine-1,2-dicarboxylate (CID 58143158) is 1-O-(2-methylbutan-2-yl) 2-O-[(2-nitrophenyl)methyl] pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-(2-methylbutan-2-yl) 2-O-[(2-nitrophenyl)methyl] pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-(2-methylbutan-2-yl) 2-O-[(2-nitrophenyl)methyl] pyrrolidine-1,2-dicarboxylate is CCC(C)(C)OC(=O)N1CCCC1C(=O)OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-O-(2-methylbutan-2-yl) 2-O-[(2-nitrophenyl)methyl] pyrrolidine-1,2-dicarboxylate?
The InChIKey is WQKJASBPVATBNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-4-18(2,3)26-17(22)19-11-7-10-15(19)16(21)25-12-13-8-5-6-9-14(13)20(23)24/h5-6,8-9,15H,4,7,10-12H2,1-3H3.
What are the key properties of 1-O-(2-methylbutan-2-yl) 2-O-[(2-nitrophenyl)methyl] pyrrolidine-1,2-dicarboxylate?
1-O-(2-methylbutan-2-yl) 2-O-[(2-nitrophenyl)methyl] pyrrolidine-1,2-dicarboxylate has a molecular weight of 364.40 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(2-methylbutan-2-yl) 2-O-[(2-nitrophenyl)methyl] pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 58143158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).