2-[[[2-[(2S)-1-benzylpyrrolidine-2-carbonyl]azanidyl-5-chlorophenyl]-phenylmethylidene]amino]acetate;nickel(3+)

C27H24ClN3NiO3+ — CID 155291090

IUPAC2-[[[2-[(2S)-1-benzylpyrrolidine-2-carbonyl]azanidyl-5-chlorophenyl]-phenylmethylidene]amino]acetate;nickel(3+)
SMILESO=C([O-])C/N=C(\c1ccccc1)c1cc(Cl)ccc1[N-]C(=O)[C@@H]1CCCN1Cc1ccccc1.[Ni+3]
InChIInChI=1S/C27H26ClN3O3.Ni/c28-21-13-14-23(22(16-21)26(29-17-25(32)33)20-10-5-2-6-11-20)30-27(34)24-12-7-15-31(24)18-19-8-3-1-4-9-19;/h1-6,8-11,13-14,16,24H,7,12,15,17-18H2,(H2,29,30,32,33,34);/q;+3/p-2/t24-;/m0./s1
InChIKeyWIWAPGLZOMJJLI-JIDHJSLPSA-L
MW532.65 g/mol
LogP4.12
Rot. Bonds8

About 2-[[[2-[(2S)-1-benzylpyrrolidine-2-carbonyl]azanidyl-5-chlorophenyl]-phenylmethylidene]amino]acetate;nickel(3+)

2-[[[2-[(2S)-1-benzylpyrrolidine-2-carbonyl]azanidyl-5-chlorophenyl]-phenylmethylidene]amino]acetate;nickel(3+) (PubChem CID 155291090) has the molecular formula C27H24ClN3NiO3+ and a molecular weight of 532.65 g/mol. Its IUPAC name is 2-[[[2-[(2S)-1-benzylpyrrolidine-2-carbonyl]azanidyl-5-chlorophenyl]-phenylmethylidene]amino]acetate;nickel(3+).

Molecular Properties

Compound Name2-[[[2-[(2S)-1-benzylpyrrolidine-2-carbonyl]azanidyl-5-chlorophenyl]-phenylmethylidene]amino]acetate;nickel(3+)
PubChem CID155291090
Molecular FormulaC27H24ClN3NiO3+
Molecular Weight532.65 g/mol
Exact Mass531.09
IUPAC Name2-[[[2-[(2S)-1-benzylpyrrolidine-2-carbonyl]azanidyl-5-chlorophenyl]-phenylmethylidene]amino]acetate;nickel(3+)
SMILESO=C([O-])C/N=C(\c1ccccc1)c1cc(Cl)ccc1[N-]C(=O)[C@@H]1CCCN1Cc1ccccc1.[Ni+3]
InChIInChI=1S/C27H26ClN3O3.Ni/c28-21-13-14-23(22(16-21)26(29-17-25(32)33)20-10-5-2-6-11-20)30-27(34)24-12-7-15-31(24)18-19-8-3-1-4-9-19;/h1-6,8-11,13-14,16,24H,7,12,15,17-18H2,(H2,29,30,32,33,34);/q;+3/p-2/t24-;/m0./s1
InChIKeyWIWAPGLZOMJJLI-JIDHJSLPSA-L
XLogP4.12
TPSA86.90 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1-benzylpyrrolidine-2-carbonyl)-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]-4-methylphenyl]azanide;nickel
CID 91653758
2-[[[2-[[(2R)-1-benzylpyrrolidine-2-carbonyl]amino]-5-chlorophenyl]-phenylmethylidene]amino]acetic acid
CID 24987704
[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(2S)-2-carboxy-1-hydroxypropan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel(2+)
CID 140658073
bis(1-benzyl-N-[2-[N-(carboxymethyl)-C-phenylcarbonimidoyl]phenyl]pyrrolidine-2-carboximidate);nickel(2+)
CID 139211162
(2S)-N-(2-benzoylphenyl)-1-benzylpyrrolidine-2-carboxamide;2-[[[2-[[[(2S)-1-benzylpyrrolidin-2-yl]-oxidomethylidene]amino]phenyl]-phenylmethylidene]amino]acetate;nickel(2+)
CID 164979649
[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(2S)-2-carboxy-1-phenylpropan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel
CID 14019789
[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S)-1-carboxy-1-deuteriobutyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel
CID 10414936
2-[[[2-[[(2S)-1-benzylpyrrolidine-2-carbonyl]amino]-4-methylphenyl]-phenylmethylidene]amino]acetic acid
CID 10907370
[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S)-1-carboxypent-4-enyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel
CID 10506896
[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2S)-1-carboxy-2-(4-fluorophenyl)-2-hydroxyethyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel
CID 10054655
(1-benzylpyrrolidine-2-carbonyl)-[2-[N-[(2S)-2-carboxy-1-(4-methoxyphenyl)propan-2-yl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel(2+)
CID 58427245
[(2S)-1-benzylpyrrolidine-2-carbonyl]-[2-[N-[(1S,2R)-1-carboxy-3,3,4,4,5,5,6,6-octafluoro-2-hydroxyhexyl]-C-phenylcarbonimidoyl]phenyl]azanide;nickel
CID 10101443

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-[(2S)-1-benzylpyrrolidine-2-carbonyl]azanidyl-5-chlorophenyl]-phenylmethylidene]amino]acetate;nickel(3+)?
The IUPAC name of 2-[[[2-[(2S)-1-benzylpyrrolidine-2-carbonyl]azanidyl-5-chlorophenyl]-phenylmethylidene]amino]acetate;nickel(3+) (CID 155291090) is 2-[[[2-[(2S)-1-benzylpyrrolidine-2-carbonyl]azanidyl-5-chlorophenyl]-phenylmethylidene]amino]acetate;nickel(3+).
What is the SMILES notation for 2-[[[2-[(2S)-1-benzylpyrrolidine-2-carbonyl]azanidyl-5-chlorophenyl]-phenylmethylidene]amino]acetate;nickel(3+)?
The canonical SMILES for 2-[[[2-[(2S)-1-benzylpyrrolidine-2-carbonyl]azanidyl-5-chlorophenyl]-phenylmethylidene]amino]acetate;nickel(3+) is O=C([O-])C/N=C(\c1ccccc1)c1cc(Cl)ccc1[N-]C(=O)[C@@H]1CCCN1Cc1ccccc1.[Ni+3].
What is the InChIKey of 2-[[[2-[(2S)-1-benzylpyrrolidine-2-carbonyl]azanidyl-5-chlorophenyl]-phenylmethylidene]amino]acetate;nickel(3+)?
The InChIKey is WIWAPGLZOMJJLI-JIDHJSLPSA-L. The full InChI is InChI=1S/C27H26ClN3O3.Ni/c28-21-13-14-23(22(16-21)26(29-17-25(32)33)20-10-5-2-6-11-20)30-27(34)24-12-7-15-31(24)18-19-8-3-1-4-9-19;/h1-6,8-11,13-14,16,24H,7,12,15,17-18H2,(H2,29,30,32,33,34);/q;+3/p-2/t24-;/m0./s1.
What are the key properties of 2-[[[2-[(2S)-1-benzylpyrrolidine-2-carbonyl]azanidyl-5-chlorophenyl]-phenylmethylidene]amino]acetate;nickel(3+)?
2-[[[2-[(2S)-1-benzylpyrrolidine-2-carbonyl]azanidyl-5-chlorophenyl]-phenylmethylidene]amino]acetate;nickel(3+) has a molecular weight of 532.65 g/mol, XLogP of 4.12, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-[(2S)-1-benzylpyrrolidine-2-carbonyl]azanidyl-5-chlorophenyl]-phenylmethylidene]amino]acetate;nickel(3+) is sourced from PubChem (CID 155291090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).