1-O-tert-butyl 2-O-[4-(diaminomethylideneamino)phenyl] (2R)-pyrrolidine-1,2-dicarboxylate

C17H24N4O4 — CID 101073780

IUPAC1-O-tert-butyl 2-O-[4-(diaminomethylideneamino)phenyl] (2R)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Oc1ccc(N=C(N)N)cc1
InChIInChI=1S/C17H24N4O4/c1-17(2,3)25-16(23)21-10-4-5-13(21)14(22)24-12-8-6-11(7-9-12)20-15(18)19/h6-9,13H,4-5,10H2,1-3H3,(H4,18,19,20)/t13-/m1/s1
InChIKeyBEBQLCDOVOLHJL-CYBMUJFWSA-N
MW348.40 g/mol
LogP1.90
Rot. Bonds3

About 1-O-tert-butyl 2-O-[4-(diaminomethylideneamino)phenyl] (2R)-pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-[4-(diaminomethylideneamino)phenyl] (2R)-pyrrolidine-1,2-dicarboxylate (PubChem CID 101073780) has the molecular formula C17H24N4O4 and a molecular weight of 348.40 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-[4-(diaminomethylideneamino)phenyl] (2R)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-[4-(diaminomethylideneamino)phenyl] (2R)-pyrrolidine-1,2-dicarboxylate
PubChem CID101073780
Molecular FormulaC17H24N4O4
Molecular Weight348.40 g/mol
Exact Mass348.18
IUPAC Name1-O-tert-butyl 2-O-[4-(diaminomethylideneamino)phenyl] (2R)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Oc1ccc(N=C(N)N)cc1
InChIInChI=1S/C17H24N4O4/c1-17(2,3)25-16(23)21-10-4-5-13(21)14(22)24-12-8-6-11(7-9-12)20-15(18)19/h6-9,13H,4-5,10H2,1-3H3,(H4,18,19,20)/t13-/m1/s1
InChIKeyBEBQLCDOVOLHJL-CYBMUJFWSA-N
XLogP1.90
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-(4-cyanophenyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 164666077
1-O-tert-butyl 2-O-(3-methylphenyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 87040071
1-O-tert-butyl 2-O-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl] pyrrolidine-1,2-dicarboxylate
CID 14237873
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
CID 155769942
CID 155769942
ethyl (2S)-1-[(E)-3-[4-[4-(diaminomethylideneamino)phenoxy]carbonylphenyl]prop-2-enoyl]pyrrolidine-2-carboxylate
CID 12050601
1-O-tert-butyl 2-O-[3-(nitrooxymethyl)phenyl] pyrrolidine-1,2-dicarboxylate
CID 59287490
sodium tris[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxy]boranuide
CID 23679383
tert-butyl (2R)-2-(N'-hydroxycarbamimidoyl)piperidine-1-carboxylate
CID 130131589
1-O-tert-butyl 2-O-cyclopentyl pyrrolidine-1,2-dicarboxylate
CID 71904508
2-O-benzyl 1-O-tert-butyl (2R)-piperidine-1,2-dicarboxylate
CID 58030139
2-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]prop-2-enoic acid
CID 165389383

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-[4-(diaminomethylideneamino)phenyl] (2R)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-[4-(diaminomethylideneamino)phenyl] (2R)-pyrrolidine-1,2-dicarboxylate (CID 101073780) is 1-O-tert-butyl 2-O-[4-(diaminomethylideneamino)phenyl] (2R)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-[4-(diaminomethylideneamino)phenyl] (2R)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-[4-(diaminomethylideneamino)phenyl] (2R)-pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCC[C@@H]1C(=O)Oc1ccc(N=C(N)N)cc1.
What is the InChIKey of 1-O-tert-butyl 2-O-[4-(diaminomethylideneamino)phenyl] (2R)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is BEBQLCDOVOLHJL-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H24N4O4/c1-17(2,3)25-16(23)21-10-4-5-13(21)14(22)24-12-8-6-11(7-9-12)20-15(18)19/h6-9,13H,4-5,10H2,1-3H3,(H4,18,19,20)/t13-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-[4-(diaminomethylideneamino)phenyl] (2R)-pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-[4-(diaminomethylideneamino)phenyl] (2R)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 348.40 g/mol, XLogP of 1.90, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-[4-(diaminomethylideneamino)phenyl] (2R)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 101073780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).