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

C60H61B2ClN12O11 — CID 157055966

IUPAC1-(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
SMILESCB(O)NC1CN(C(=O)C#Cc2ccccc2)C1.CB(O)NC1CNC1.NC1CN(C(=O)C#Cc2ccccc2)C1.O=C(C#Cc1ccccc1)N1CC(Nc2ncccc2[N+](=O)[O-])C1.O=C(O)C#Cc1ccccc1.O=[N+]([O-])c1cccnc1Cl
InChIInChI=1S/C17H14N4O3.C13H15BN2O2.C12H12N2O.C9H6O2.C5H3ClN2O2.C4H11BN2O/c22-16(9-8-13-5-2-1-3-6-13)20-11-14(12-20)19-17-15(21(23)24)7-4-10-18-17;1-14(18)15-12-9-16(10-12)13(17)8-7-11-5-3-2-4-6-11;13-11-8-14(9-11)12(15)7-6-10-4-2-1-3-5-10;10-9(11)7-6-8-4-2-1-3-5-8;6-5-4(8(9)10)2-1-3-7-5;1-5(8)7-4-2-6-3-4/h1-7,10,14H,11-12H2,(H,18,19);2-6,12,15,18H,9-10H2,1H3;1-5,11H,8-9,13H2;1-5H,(H,10,11);1-3H;4,6-8H,2-3H2,1H3
InChIKeyAATJUSMYCKHBIJ-UHFFFAOYSA-N
MW1183.30 g/mol
LogP3.24
Rot. Bonds8

About 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

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 (PubChem CID 157055966) has the molecular formula C60H61B2ClN12O11 and a molecular weight of 1183.30 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID157055966
Molecular FormulaC60H61B2ClN12O11
Molecular Weight1183.30 g/mol
Exact Mass1182.45
IUPAC Name1-(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
SMILESCB(O)NC1CN(C(=O)C#Cc2ccccc2)C1.CB(O)NC1CNC1.NC1CN(C(=O)C#Cc2ccccc2)C1.O=C(C#Cc1ccccc1)N1CC(Nc2ncccc2[N+](=O)[O-])C1.O=C(O)C#Cc1ccccc1.O=[N+]([O-])c1cccnc1Cl
InChIInChI=1S/C17H14N4O3.C13H15BN2O2.C12H12N2O.C9H6O2.C5H3ClN2O2.C4H11BN2O/c22-16(9-8-13-5-2-1-3-6-13)20-11-14(12-20)19-17-15(21(23)24)7-4-10-18-17;1-14(18)15-12-9-16(10-12)13(17)8-7-11-5-3-2-4-6-11;13-11-8-14(9-11)12(15)7-6-10-4-2-1-3-5-10;10-9(11)7-6-8-4-2-1-3-5-8;6-5-4(8(9)10)2-1-3-7-5;1-5(8)7-4-2-6-3-4/h1-7,10,14H,11-12H2,(H,18,19);2-6,12,15,18H,9-10H2,1H3;1-5,11H,8-9,13H2;1-5H,(H,10,11);1-3H;4,6-8H,2-3H2,1H3
InChIKeyAATJUSMYCKHBIJ-UHFFFAOYSA-N
XLogP3.24
TPSA324.89 Ų
H-Bond Donors8
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.30
LogP ≤ 53.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1017

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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CB(O)NC1CN(C(=O)C#Cc2ccccc2)C1.CB(O)NC1CNC1.NC1CN(C(=O)C#Cc2ccccc2)C1.O=C(C#Cc1ccccc1)N1CC(Nc2ncccc2[N+](=O)[O-])C1.O=C(O)C#Cc1ccccc1.O=[N+]([O-])c1cccnc1Cl.
What is the InChIKey of 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?
The InChIKey is AATJUSMYCKHBIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O3.C13H15BN2O2.C12H12N2O.C9H6O2.C5H3ClN2O2.C4H11BN2O/c22-16(9-8-13-5-2-1-3-6-13)20-11-14(12-20)19-17-15(21(23)24)7-4-10-18-17;1-14(18)15-12-9-16(10-12)13(17)8-7-11-5-3-2-4-6-11;13-11-8-14(9-11)12(15)7-6-10-4-2-1-3-5-10;10-9(11)7-6-8-4-2-1-3-5-8;6-5-4(8(9)10)2-1-3-7-5;1-5(8)7-4-2-6-3-4/h1-7,10,14H,11-12H2,(H,18,19);2-6,12,15,18H,9-10H2,1H3;1-5,11H,8-9,13H2;1-5H,(H,10,11);1-3H;4,6-8H,2-3H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 1183.30 g/mol, XLogP of 3.24, 8 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157055966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).