(2S)-3-(1H-imidazol-3-ium-5-yl)-2-pyrrolidin-1-ium-1-ylpropanoic acid

C10H17N3O2+2 — CID 137348953

IUPAC(2S)-3-(1H-imidazol-3-ium-5-yl)-2-pyrrolidin-1-ium-1-ylpropanoic acid
SMILESO=C(O)[C@H](Cc1c[nH+]c[nH]1)[NH+]1CCCC1
InChIInChI=1S/C10H15N3O2/c14-10(15)9(13-3-1-2-4-13)5-8-6-11-7-12-8/h6-7,9H,1-5H2,(H,11,12)(H,14,15)/p+2/t9-/m0/s1
InChIKeyCXSFDCSBVZQXDD-VIFPVBQESA-P
MW211.26 g/mol
LogP-1.50
Rot. Bonds4

About (2S)-3-(1H-imidazol-3-ium-5-yl)-2-pyrrolidin-1-ium-1-ylpropanoic acid

(2S)-3-(1H-imidazol-3-ium-5-yl)-2-pyrrolidin-1-ium-1-ylpropanoic acid (PubChem CID 137348953) has the molecular formula C10H17N3O2+2 and a molecular weight of 211.26 g/mol. Its IUPAC name is (2S)-3-(1H-imidazol-3-ium-5-yl)-2-pyrrolidin-1-ium-1-ylpropanoic acid.

Molecular Properties

Compound Name(2S)-3-(1H-imidazol-3-ium-5-yl)-2-pyrrolidin-1-ium-1-ylpropanoic acid
PubChem CID137348953
Molecular FormulaC10H17N3O2+2
Molecular Weight211.26 g/mol
Exact Mass211.13
IUPAC Name(2S)-3-(1H-imidazol-3-ium-5-yl)-2-pyrrolidin-1-ium-1-ylpropanoic acid
SMILESO=C(O)[C@H](Cc1c[nH+]c[nH]1)[NH+]1CCCC1
InChIInChI=1S/C10H15N3O2/c14-10(15)9(13-3-1-2-4-13)5-8-6-11-7-12-8/h6-7,9H,1-5H2,(H,11,12)(H,14,15)/p+2/t9-/m0/s1
InChIKeyCXSFDCSBVZQXDD-VIFPVBQESA-P
XLogP-1.50
TPSA71.67 Ų
H-Bond Donors3
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(1H-imidazol-3-ium-5-yl)-2-pyrrolidin-1-ium-1-ylpropanoic acid?
The IUPAC name of (2S)-3-(1H-imidazol-3-ium-5-yl)-2-pyrrolidin-1-ium-1-ylpropanoic acid (CID 137348953) is (2S)-3-(1H-imidazol-3-ium-5-yl)-2-pyrrolidin-1-ium-1-ylpropanoic acid.
What is the SMILES notation for (2S)-3-(1H-imidazol-3-ium-5-yl)-2-pyrrolidin-1-ium-1-ylpropanoic acid?
The canonical SMILES for (2S)-3-(1H-imidazol-3-ium-5-yl)-2-pyrrolidin-1-ium-1-ylpropanoic acid is O=C(O)[C@H](Cc1c[nH+]c[nH]1)[NH+]1CCCC1.
What is the InChIKey of (2S)-3-(1H-imidazol-3-ium-5-yl)-2-pyrrolidin-1-ium-1-ylpropanoic acid?
The InChIKey is CXSFDCSBVZQXDD-VIFPVBQESA-P. The full InChI is InChI=1S/C10H15N3O2/c14-10(15)9(13-3-1-2-4-13)5-8-6-11-7-12-8/h6-7,9H,1-5H2,(H,11,12)(H,14,15)/p+2/t9-/m0/s1.
What are the key properties of (2S)-3-(1H-imidazol-3-ium-5-yl)-2-pyrrolidin-1-ium-1-ylpropanoic acid?
(2S)-3-(1H-imidazol-3-ium-5-yl)-2-pyrrolidin-1-ium-1-ylpropanoic acid has a molecular weight of 211.26 g/mol, XLogP of -1.50, 4 rotatable bonds, 3 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(1H-imidazol-3-ium-5-yl)-2-pyrrolidin-1-ium-1-ylpropanoic acid is sourced from PubChem (CID 137348953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).