(3-aminopyrrolidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]borinic acid;1-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one;3-nitro-N-pyrrolidin-3-ylpyridin-2-amine;3-phenylprop-2-ynoic acid

C56H65B2ClN16O13 — CID 158993947

IUPAC(3-aminopyrrolidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]borinic acid;1-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one;3-nitro-N-pyrrolidin-3-ylpyridin-2-amine;3-phenylprop-2-ynoic acid
SMILESCB(O)N1CCC(N)C1.CB(O)N1CCC(Nc2ncccc2[N+](=O)[O-])C1.O=C(C#Cc1ccccc1)N1CCC(Nc2ncccc2[N+](=O)[O-])C1.O=C(O)C#Cc1ccccc1.O=[N+]([O-])c1cccnc1Cl.O=[N+]([O-])c1cccnc1NC1CCNC1
InChIInChI=1S/C18H16N4O3.C10H15BN4O3.C9H12N4O2.C9H6O2.C5H13BN2O.C5H3ClN2O2/c23-17(9-8-14-5-2-1-3-6-14)21-12-10-15(13-21)20-18-16(22(24)25)7-4-11-19-18;1-11(16)14-6-4-8(7-14)13-10-9(15(17)18)3-2-5-12-10;14-13(15)8-2-1-4-11-9(8)12-7-3-5-10-6-7;10-9(11)7-6-8-4-2-1-3-5-8;1-6(9)8-3-2-5(7)4-8;6-5-4(8(9)10)2-1-3-7-5/h1-7,11,15H,10,12-13H2,(H,19,20);2-3,5,8,16H,4,6-7H2,1H3,(H,12,13);1-2,4,7,10H,3,5-6H2,(H,11,12);1-5H,(H,10,11);5,9H,2-4,7H2,1H3;1-3H
InChIKeyJQMUMYVRSNKFCP-UHFFFAOYSA-N
MW1227.31 g/mol
LogP5.30
Rot. Bonds12

About (3-aminopyrrolidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]borinic acid;1-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one;3-nitro-N-pyrrolidin-3-ylpyridin-2-amine;3-phenylprop-2-ynoic acid

(3-aminopyrrolidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]borinic acid;1-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one;3-nitro-N-pyrrolidin-3-ylpyridin-2-amine;3-phenylprop-2-ynoic acid (PubChem CID 158993947) has the molecular formula C56H65B2ClN16O13 and a molecular weight of 1227.31 g/mol. Its IUPAC name is (3-aminopyrrolidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]borinic acid;1-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one;3-nitro-N-pyrrolidin-3-ylpyridin-2-amine;3-phenylprop-2-ynoic acid.

Molecular Properties

Compound Name(3-aminopyrrolidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]borinic acid;1-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one;3-nitro-N-pyrrolidin-3-ylpyridin-2-amine;3-phenylprop-2-ynoic acid
PubChem CID158993947
Molecular FormulaC56H65B2ClN16O13
Molecular Weight1227.31 g/mol
Exact Mass1226.48
IUPAC Name(3-aminopyrrolidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]borinic acid;1-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one;3-nitro-N-pyrrolidin-3-ylpyridin-2-amine;3-phenylprop-2-ynoic acid
SMILESCB(O)N1CCC(N)C1.CB(O)N1CCC(Nc2ncccc2[N+](=O)[O-])C1.O=C(C#Cc1ccccc1)N1CCC(Nc2ncccc2[N+](=O)[O-])C1.O=C(O)C#Cc1ccccc1.O=[N+]([O-])c1cccnc1Cl.O=[N+]([O-])c1cccnc1NC1CCNC1
InChIInChI=1S/C18H16N4O3.C10H15BN4O3.C9H12N4O2.C9H6O2.C5H13BN2O.C5H3ClN2O2/c23-17(9-8-14-5-2-1-3-6-14)21-12-10-15(13-21)20-18-16(22(24)25)7-4-11-19-18;1-11(16)14-6-4-8(7-14)13-10-9(15(17)18)3-2-5-12-10;14-13(15)8-2-1-4-11-9(8)12-7-3-5-10-6-7;10-9(11)7-6-8-4-2-1-3-5-8;1-6(9)8-3-2-5(7)4-8;6-5-4(8(9)10)2-1-3-7-5/h1-7,11,15H,10,12-13H2,(H,19,20);2-3,5,8,16H,4,6-7H2,1H3,(H,12,13);1-2,4,7,10H,3,5-6H2,(H,11,12);1-5H,(H,10,11);5,9H,2-4,7H2,1H3;1-3H
InChIKeyJQMUMYVRSNKFCP-UHFFFAOYSA-N
XLogP5.30
TPSA402.81 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001227.31
LogP ≤ 55.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3-aminoazetidin-1-yl)-3-phenylprop-2-yn-1-one;N-(azetidin-3-yl)-methylboronamidic acid;2-chloro-3-nitropyridine;methyl-N-[1-(3-phenylprop-2-ynoyl)azetidin-3-yl]boronamidic acid;1-[3-[(3-nitro-2-pyridinyl)amino]azetidin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid
CID 157055966
CID 159242154
CID 159242154
N-[5-amino-2-(4-fluorophenyl)pyrimidin-4-yl]pyrrolidine-1-carboxamide;6-chloro-3-nitropyridin-2-amine;(4-fluorophenyl)boronic acid;2-(4-fluorophenyl)-5-nitropyrimidin-4-amine;N-[2-(4-fluorophenyl)-5-nitropyrimidin-4-yl]pyrrolidine-1-carboxamide;methanol;pyrrolidine
CID 159379247
1-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one;N-[1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]-3-phenylprop-2-ynamide;[1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl] 3-phenylprop-2-ynoate
CID 160324446
2-chloro-3-nitropyridine;methyl-N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]boronamidic acid;methyl-N-piperidin-4-ylboronamidic acid;1-(3-nitro-2-pyridinyl)piperidin-4-amine;N-[1-(3-nitro-2-pyridinyl)piperidin-4-yl]-3-phenylprop-2-ynamide;oxolane;3-phenylprop-2-ynoic acid
CID 161247963
Methane;3-methyl-1-(3-nitro-2-pyridinyl)piperazine;1-[2-methyl-4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid;hydrate;hydroiodide
CID 161556469
2-chloro-3-nitropyridine;1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine;N-[1-(3-nitro-2-pyridinyl)pyrrolidin-3-yl]-3-phenylprop-2-ynamide;3-phenylprop-2-ynoic acid;pyrrolidin-3-amine
CID 162020661
Azane;methane;2-methyl-1-(3-nitro-2-pyridinyl)piperazine;1-[3-methyl-4-(3-nitro-2-pyridinyl)piperazin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid;hydroiodide
CID 162058045
(4-aminopiperidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]borinic acid;3-nitro-N-piperidin-4-ylpyridin-2-amine;1-[4-[(3-nitro-2-pyridinyl)amino]piperidin-1-yl]-3-phenylprop-2-yn-1-one;3-phenylprop-2-ynoic acid
CID 162072295

Frequently Asked Questions

What is the IUPAC name of (3-aminopyrrolidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]borinic acid;1-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one;3-nitro-N-pyrrolidin-3-ylpyridin-2-amine;3-phenylprop-2-ynoic acid?
The IUPAC name of (3-aminopyrrolidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]borinic acid;1-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one;3-nitro-N-pyrrolidin-3-ylpyridin-2-amine;3-phenylprop-2-ynoic acid (CID 158993947) is (3-aminopyrrolidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]borinic acid;1-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one;3-nitro-N-pyrrolidin-3-ylpyridin-2-amine;3-phenylprop-2-ynoic acid.
What is the SMILES notation for (3-aminopyrrolidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]borinic acid;1-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one;3-nitro-N-pyrrolidin-3-ylpyridin-2-amine;3-phenylprop-2-ynoic acid?
The canonical SMILES for (3-aminopyrrolidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]borinic acid;1-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one;3-nitro-N-pyrrolidin-3-ylpyridin-2-amine;3-phenylprop-2-ynoic acid is CB(O)N1CCC(N)C1.CB(O)N1CCC(Nc2ncccc2[N+](=O)[O-])C1.O=C(C#Cc1ccccc1)N1CCC(Nc2ncccc2[N+](=O)[O-])C1.O=C(O)C#Cc1ccccc1.O=[N+]([O-])c1cccnc1Cl.O=[N+]([O-])c1cccnc1NC1CCNC1.
What is the InChIKey of (3-aminopyrrolidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]borinic acid;1-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one;3-nitro-N-pyrrolidin-3-ylpyridin-2-amine;3-phenylprop-2-ynoic acid?
The InChIKey is JQMUMYVRSNKFCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O3.C10H15BN4O3.C9H12N4O2.C9H6O2.C5H13BN2O.C5H3ClN2O2/c23-17(9-8-14-5-2-1-3-6-14)21-12-10-15(13-21)20-18-16(22(24)25)7-4-11-19-18;1-11(16)14-6-4-8(7-14)13-10-9(15(17)18)3-2-5-12-10;14-13(15)8-2-1-4-11-9(8)12-7-3-5-10-6-7;10-9(11)7-6-8-4-2-1-3-5-8;1-6(9)8-3-2-5(7)4-8;6-5-4(8(9)10)2-1-3-7-5/h1-7,11,15H,10,12-13H2,(H,19,20);2-3,5,8,16H,4,6-7H2,1H3,(H,12,13);1-2,4,7,10H,3,5-6H2,(H,11,12);1-5H,(H,10,11);5,9H,2-4,7H2,1H3;1-3H.
What are the key properties of (3-aminopyrrolidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]borinic acid;1-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one;3-nitro-N-pyrrolidin-3-ylpyridin-2-amine;3-phenylprop-2-ynoic acid?
(3-aminopyrrolidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]borinic acid;1-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one;3-nitro-N-pyrrolidin-3-ylpyridin-2-amine;3-phenylprop-2-ynoic acid has a molecular weight of 1227.31 g/mol, XLogP of 5.30, 12 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopyrrolidin-1-yl)-methylborinic acid;2-chloro-3-nitropyridine;methyl-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]borinic acid;1-[3-[(3-nitro-2-pyridinyl)amino]pyrrolidin-1-yl]-3-phenylprop-2-yn-1-one;3-nitro-N-pyrrolidin-3-ylpyridin-2-amine;3-phenylprop-2-ynoic acid is sourced from PubChem (CID 158993947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).