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

C36H49ClN4O12 — CID 159553949

IUPAC1-(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
SMILESCCC(C)(C)OC(=O)N1CCCC1C(=O)O.CCC(C)(C)OC(=O)N1CCCC1C(=O)OCc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1CCl
InChIInChI=1S/C18H24N2O6.C11H19NO4.C7H6ClNO2/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;1-4-11(2,3)16-10(15)12-7-5-6-8(12)9(13)14;8-5-6-3-1-2-4-7(6)9(10)11/h5-6,8-9,15H,4,7,10-12H2,1-3H3;8H,4-7H2,1-3H3,(H,13,14);1-4H,5H2
InChIKeyMFTFWZVVAPHJMO-UHFFFAOYSA-N
MW765.26 g/mol
LogP7.62
Rot. Bonds11

About 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

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 (PubChem CID 159553949) has the molecular formula C36H49ClN4O12 and a molecular weight of 765.26 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID159553949
Molecular FormulaC36H49ClN4O12
Molecular Weight765.26 g/mol
Exact Mass764.30
IUPAC Name1-(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
SMILESCCC(C)(C)OC(=O)N1CCCC1C(=O)O.CCC(C)(C)OC(=O)N1CCCC1C(=O)OCc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1CCl
InChIInChI=1S/C18H24N2O6.C11H19NO4.C7H6ClNO2/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;1-4-11(2,3)16-10(15)12-7-5-6-8(12)9(13)14;8-5-6-3-1-2-4-7(6)9(10)11/h5-6,8-9,15H,4,7,10-12H2,1-3H3;8H,4-7H2,1-3H3,(H,13,14);1-4H,5H2
InChIKeyMFTFWZVVAPHJMO-UHFFFAOYSA-N
XLogP7.62
TPSA208.96 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500765.26
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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-(2-methylbutan-2-yl) 2-O-[(2-nitrophenyl)methyl] pyrrolidine-1,2-dicarboxylate
CID 58143158
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
(2S)-4-ethoxycarbonylsulfanyl-1-[(2-nitrophenyl)methoxycarbonyl]pyrrolidine-2-carboxylic acid
CID 88605658
2-[(2-nitrophenyl)methoxy]-2-oxoacetic acid
CID 166021267
bis[(2-nitrophenyl)methyl] piperazine-1,4-dicarboxylate
CID 87193432
(2R)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 163320874
(2S)-1-[(2-nitrophenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910425
1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid;propane
CID 144591642
2-O-[2-(benzylamino)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908618

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)(C)OC(=O)N1CCCC1C(=O)O.CCC(C)(C)OC(=O)N1CCCC1C(=O)OCc1ccccc1[N+](=O)[O-].O=[N+]([O-])c1ccccc1CCl.
What is the InChIKey of 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?
The InChIKey is MFTFWZVVAPHJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6.C11H19NO4.C7H6ClNO2/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;1-4-11(2,3)16-10(15)12-7-5-6-8(12)9(13)14;8-5-6-3-1-2-4-7(6)9(10)11/h5-6,8-9,15H,4,7,10-12H2,1-3H3;8H,4-7H2,1-3H3,(H,13,14);1-4H,5H2.
What are the key properties of 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?
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 has a molecular weight of 765.26 g/mol, XLogP of 7.62, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159553949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).