(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid

C13H19N5O2 — CID 118753184

IUPAC(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1
InChIInChI=1S/C13H19N5O2/c19-12(20)11-8-10(9-16-11)17-4-6-18(7-5-17)13-14-2-1-3-15-13/h1-3,10-11,16H,4-9H2,(H,19,20)/t10-,11-/m0/s1
InChIKeyXIVLJKIXZCUOQB-QWRGUYRKSA-N
MW277.33 g/mol
LogP-0.59
Rot. Bonds3

About (2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid

(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid (PubChem CID 118753184) has the molecular formula C13H19N5O2 and a molecular weight of 277.33 g/mol. Its IUPAC name is (2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid
PubChem CID118753184
Molecular FormulaC13H19N5O2
Molecular Weight277.33 g/mol
Exact Mass277.15
IUPAC Name(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1
InChIInChI=1S/C13H19N5O2/c19-12(20)11-8-10(9-16-11)17-4-6-18(7-5-17)13-14-2-1-3-15-13/h1-3,10-11,16H,4-9H2,(H,19,20)/t10-,11-/m0/s1
InChIKeyXIVLJKIXZCUOQB-QWRGUYRKSA-N
XLogP-0.59
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 5-0.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid (CID 118753184) is (2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1C[C@H](N2CCN(c3ncccn3)CC2)CN1.
What is the InChIKey of (2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is XIVLJKIXZCUOQB-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H19N5O2/c19-12(20)11-8-10(9-16-11)17-4-6-18(7-5-17)13-14-2-1-3-15-13/h1-3,10-11,16H,4-9H2,(H,19,20)/t10-,11-/m0/s1.
What are the key properties of (2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 277.33 g/mol, XLogP of -0.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118753184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).