calcium;(2S)-pyrrolidine-2-carboxylic acid;dichloride

C5H9CaCl2NO2 — CID 174944173

IUPACcalcium;(2S)-pyrrolidine-2-carboxylic acid;dichloride
SMILESO=C(O)[C@@H]1CCCN1.[Ca+2].[Cl-].[Cl-]
InChIInChI=1S/C5H9NO2.Ca.2ClH/c7-5(8)4-2-1-3-6-4;;;/h4,6H,1-3H2,(H,7,8);;2*1H/q;+2;;/p-2/t4-;;;/m0.../s1
InChIKeyJYYQTXVGCZNBLZ-WJXVXWFNSA-L
MW226.12 g/mol
LogP-6.55
Rot. Bonds1

About calcium;(2S)-pyrrolidine-2-carboxylic acid;dichloride

calcium;(2S)-pyrrolidine-2-carboxylic acid;dichloride (PubChem CID 174944173) has the molecular formula C5H9CaCl2NO2 and a molecular weight of 226.12 g/mol. Its IUPAC name is calcium;(2S)-pyrrolidine-2-carboxylic acid;dichloride.

Molecular Properties

Compound Namecalcium;(2S)-pyrrolidine-2-carboxylic acid;dichloride
PubChem CID174944173
Molecular FormulaC5H9CaCl2NO2
Molecular Weight226.12 g/mol
Exact Mass224.96
IUPAC Namecalcium;(2S)-pyrrolidine-2-carboxylic acid;dichloride
SMILESO=C(O)[C@@H]1CCCN1.[Ca+2].[Cl-].[Cl-]
InChIInChI=1S/C5H9NO2.Ca.2ClH/c7-5(8)4-2-1-3-6-4;;;/h4,6H,1-3H2,(H,7,8);;2*1H/q;+2;;/p-2/t4-;;;/m0.../s1
InChIKeyJYYQTXVGCZNBLZ-WJXVXWFNSA-L
XLogP-6.55
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.12
LogP ≤ 5-6.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

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pyrrolidine-2-carboxylic acid
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(213C)azolidine-2-carboxylic acid
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argon;(2S)-pyrrolidine-2-carboxylic acid
CID 160825816
potassium (2R)-pyrrolidine-2-carboxylic acid
CID 177481174
(2R)-pyrrolidine-2-carboxylic acid;zinc
CID 175434284
bis((2S)-pyrrolidine-2-carboxylic acid);hydrate
CID 67110713
pyrrolidine-2-carboxylic acid;silver
CID 87701112
carbonic acid;(2S)-pyrrolidine-2-carboxylic acid
CID 70552648
nitroxyl;(2S)-pyrrolidine-2-carboxylic acid
CID 145376752

Frequently Asked Questions

What is the IUPAC name of calcium;(2S)-pyrrolidine-2-carboxylic acid;dichloride?
The IUPAC name of calcium;(2S)-pyrrolidine-2-carboxylic acid;dichloride (CID 174944173) is calcium;(2S)-pyrrolidine-2-carboxylic acid;dichloride.
What is the SMILES notation for calcium;(2S)-pyrrolidine-2-carboxylic acid;dichloride?
The canonical SMILES for calcium;(2S)-pyrrolidine-2-carboxylic acid;dichloride is O=C(O)[C@@H]1CCCN1.[Ca+2].[Cl-].[Cl-].
What is the InChIKey of calcium;(2S)-pyrrolidine-2-carboxylic acid;dichloride?
The InChIKey is JYYQTXVGCZNBLZ-WJXVXWFNSA-L. The full InChI is InChI=1S/C5H9NO2.Ca.2ClH/c7-5(8)4-2-1-3-6-4;;;/h4,6H,1-3H2,(H,7,8);;2*1H/q;+2;;/p-2/t4-;;;/m0.../s1.
What are the key properties of calcium;(2S)-pyrrolidine-2-carboxylic acid;dichloride?
calcium;(2S)-pyrrolidine-2-carboxylic acid;dichloride has a molecular weight of 226.12 g/mol, XLogP of -6.55, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(2S)-pyrrolidine-2-carboxylic acid;dichloride is sourced from PubChem (CID 174944173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).