calcium;hydride;nitro (2S)-pyrrolidine-2-carboxylate

C5H10CaN2O4 — CID 174892600

IUPACcalcium;hydride;nitro (2S)-pyrrolidine-2-carboxylate
SMILESO=C(O[N+](=O)[O-])[C@@H]1CCCN1.[Ca+2].[H-].[H-]
InChIInChI=1S/C5H8N2O4.Ca.2H/c8-5(11-7(9)10)4-2-1-3-6-4;;;/h4,6H,1-3H2;;;/q;+2;2*-1/t4-;;;/m0.../s1
InChIKeyNTWDZDWOSJVHPI-WJXVXWFNSA-N
MW202.22 g/mol
LogP-0.68
Rot. Bonds2

About calcium;hydride;nitro (2S)-pyrrolidine-2-carboxylate

calcium;hydride;nitro (2S)-pyrrolidine-2-carboxylate (PubChem CID 174892600) has the molecular formula C5H10CaN2O4 and a molecular weight of 202.22 g/mol. Its IUPAC name is calcium;hydride;nitro (2S)-pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namecalcium;hydride;nitro (2S)-pyrrolidine-2-carboxylate
PubChem CID174892600
Molecular FormulaC5H10CaN2O4
Molecular Weight202.22 g/mol
Exact Mass202.03
IUPAC Namecalcium;hydride;nitro (2S)-pyrrolidine-2-carboxylate
SMILESO=C(O[N+](=O)[O-])[C@@H]1CCCN1.[Ca+2].[H-].[H-]
InChIInChI=1S/C5H8N2O4.Ca.2H/c8-5(11-7(9)10)4-2-1-3-6-4;;;/h4,6H,1-3H2;;;/q;+2;2*-1/t4-;;;/m0.../s1
InChIKeyNTWDZDWOSJVHPI-WJXVXWFNSA-N
XLogP-0.68
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.22
LogP ≤ 5-0.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-pyrrolidine-2-carbonyl] (2S)-pyrrolidine-2-carboxylate
CID 57156307
6-nitrooxyhexyl pyrrolidine-2-carboxylate
CID 69042373
CID 123220286
CID 123220286
[(2R)-pyrrolidin-2-yl] (2R)-pyrrolidine-2-carboxylate
CID 162533154
ethane;methanol;methyl pyrrolidine-2-carboxylate
CID 144894204
CID 175049313
CID 175049313
pyrrolidin-2-yl-[(2R)-pyrrolidin-2-yl]methanone
CID 20598954
ethenyl pyrrolidine-2-carboxylate
CID 77217277
tert-butyl (2R)-pyrrolidine-2-carboxylate
CID 6931635
chloromethyl pyrrolidine-2-carboxylate
CID 68787302
2-aminoethyl pyrrolidine-2-carboxylate
CID 91476138
potassium (2S)-pyrrolidine-2-carboxylate
CID 23681229

Frequently Asked Questions

What is the IUPAC name of calcium;hydride;nitro (2S)-pyrrolidine-2-carboxylate?
The IUPAC name of calcium;hydride;nitro (2S)-pyrrolidine-2-carboxylate (CID 174892600) is calcium;hydride;nitro (2S)-pyrrolidine-2-carboxylate.
What is the SMILES notation for calcium;hydride;nitro (2S)-pyrrolidine-2-carboxylate?
The canonical SMILES for calcium;hydride;nitro (2S)-pyrrolidine-2-carboxylate is O=C(O[N+](=O)[O-])[C@@H]1CCCN1.[Ca+2].[H-].[H-].
What is the InChIKey of calcium;hydride;nitro (2S)-pyrrolidine-2-carboxylate?
The InChIKey is NTWDZDWOSJVHPI-WJXVXWFNSA-N. The full InChI is InChI=1S/C5H8N2O4.Ca.2H/c8-5(11-7(9)10)4-2-1-3-6-4;;;/h4,6H,1-3H2;;;/q;+2;2*-1/t4-;;;/m0.../s1.
What are the key properties of calcium;hydride;nitro (2S)-pyrrolidine-2-carboxylate?
calcium;hydride;nitro (2S)-pyrrolidine-2-carboxylate has a molecular weight of 202.22 g/mol, XLogP of -0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;hydride;nitro (2S)-pyrrolidine-2-carboxylate is sourced from PubChem (CID 174892600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).