pentakis((2S)-aziridine-1,2-dicarboxylate);bis(vanadium)

C20H15N5O20V2-10 — CID 174059428

IUPACpentakis((2S)-aziridine-1,2-dicarboxylate);bis(vanadium)
SMILESO=C([O-])[C@@H]1CN1C(=O)[O-].O=C([O-])[C@@H]1CN1C(=O)[O-].O=C([O-])[C@@H]1CN1C(=O)[O-].O=C([O-])[C@@H]1CN1C(=O)[O-].O=C([O-])[C@@H]1CN1C(=O)[O-].[V].[V]
InChIInChI=1S/5C4H5NO4.2V/c5*6-3(7)2-1-5(2)4(8)9;;/h5*2H,1H2,(H,6,7)(H,8,9);;/p-10/t5*2-,5?;;/m00000../s1
InChIKeyKGQRRYSQOUUXEZ-JUGTYXLGSA-D
MW747.24 g/mol
LogP-16.19
Rot. Bonds5

About pentakis((2S)-aziridine-1,2-dicarboxylate);bis(vanadium)

pentakis((2S)-aziridine-1,2-dicarboxylate);bis(vanadium) (PubChem CID 174059428) has the molecular formula C20H15N5O20V2-10 and a molecular weight of 747.24 g/mol. Its IUPAC name is pentakis((2S)-aziridine-1,2-dicarboxylate);bis(vanadium).

Molecular Properties

Compound Namepentakis((2S)-aziridine-1,2-dicarboxylate);bis(vanadium)
PubChem CID174059428
Molecular FormulaC20H15N5O20V2-10
Molecular Weight747.24 g/mol
Exact Mass746.92
IUPAC Namepentakis((2S)-aziridine-1,2-dicarboxylate);bis(vanadium)
SMILESO=C([O-])[C@@H]1CN1C(=O)[O-].O=C([O-])[C@@H]1CN1C(=O)[O-].O=C([O-])[C@@H]1CN1C(=O)[O-].O=C([O-])[C@@H]1CN1C(=O)[O-].O=C([O-])[C@@H]1CN1C(=O)[O-].[V].[V]
InChIInChI=1S/5C4H5NO4.2V/c5*6-3(7)2-1-5(2)4(8)9;;/h5*2H,1H2,(H,6,7)(H,8,9);;/p-10/t5*2-,5?;;/m00000../s1
InChIKeyKGQRRYSQOUUXEZ-JUGTYXLGSA-D
XLogP-16.19
TPSA416.35 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500747.24
LogP ≤ 5-16.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(6S)-2,2-difluoro-5-azaspiro[2.4]heptane-5,6-dicarboxylate
CID 150516484
1-methylsulfonylaziridine-2-carboxylate
CID 59228909
1-tetradecylaziridine-2-carboxylate
CID 58963949
sodium 1-azabicyclo[2.2.2]octane-2-carboxylate
CID 156775210
(2R,4R)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylate
CID 26599271
4-(difluoromethoxymethyl)-2-methoxycarbonylpyrrolidine-1-carboxylate
CID 154463093
sodium (2S)-1-hydroxypiperidine-2-carboxylate
CID 169441479
potassium (2S)-1-methylpyrrolidine-2-carboxylate
CID 169244754
bis(gold(3+));tricarbonate
CID 56847861
(2R,4R)-4-hydroxy-1-[(2S)-pyrrolidin-1-ium-2-carbonyl]pyrrolidine-2-carboxylate
CID 7408098
(4S)-1-methyl-2-oxoimidazolidine-4-carboxylate
CID 22823002
lithium (2R)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carboxylate
CID 142547749

Frequently Asked Questions

What is the IUPAC name of pentakis((2S)-aziridine-1,2-dicarboxylate);bis(vanadium)?
The IUPAC name of pentakis((2S)-aziridine-1,2-dicarboxylate);bis(vanadium) (CID 174059428) is pentakis((2S)-aziridine-1,2-dicarboxylate);bis(vanadium).
What is the SMILES notation for pentakis((2S)-aziridine-1,2-dicarboxylate);bis(vanadium)?
The canonical SMILES for pentakis((2S)-aziridine-1,2-dicarboxylate);bis(vanadium) is O=C([O-])[C@@H]1CN1C(=O)[O-].O=C([O-])[C@@H]1CN1C(=O)[O-].O=C([O-])[C@@H]1CN1C(=O)[O-].O=C([O-])[C@@H]1CN1C(=O)[O-].O=C([O-])[C@@H]1CN1C(=O)[O-].[V].[V].
What is the InChIKey of pentakis((2S)-aziridine-1,2-dicarboxylate);bis(vanadium)?
The InChIKey is KGQRRYSQOUUXEZ-JUGTYXLGSA-D. The full InChI is InChI=1S/5C4H5NO4.2V/c5*6-3(7)2-1-5(2)4(8)9;;/h5*2H,1H2,(H,6,7)(H,8,9);;/p-10/t5*2-,5?;;/m00000../s1.
What are the key properties of pentakis((2S)-aziridine-1,2-dicarboxylate);bis(vanadium)?
pentakis((2S)-aziridine-1,2-dicarboxylate);bis(vanadium) has a molecular weight of 747.24 g/mol, XLogP of -16.19, 5 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis((2S)-aziridine-1,2-dicarboxylate);bis(vanadium) is sourced from PubChem (CID 174059428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).