(2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carboxylate

C8H14N2O3 — CID 11892823

IUPAC(2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carboxylate
SMILESC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-]
InChIInChI=1S/C8H14N2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)/t5-,6-/m0/s1
InChIKeyWPWUFUBLGADILS-WDSKDSINSA-N
MW186.21 g/mol
LogP-2.64
Rot. Bonds2

About (2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carboxylate

(2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carboxylate (PubChem CID 11892823) has the molecular formula C8H14N2O3 and a molecular weight of 186.21 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carboxylate
PubChem CID11892823
Molecular FormulaC8H14N2O3
Molecular Weight186.21 g/mol
Exact Mass186.10
IUPAC Name(2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carboxylate
SMILESC[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-]
InChIInChI=1S/C8H14N2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)/t5-,6-/m0/s1
InChIKeyWPWUFUBLGADILS-WDSKDSINSA-N
XLogP-2.64
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 5-2.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carboxylate?
The IUPAC name of (2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carboxylate (CID 11892823) is (2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for (2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carboxylate?
The canonical SMILES for (2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carboxylate is C[C@H]([NH3+])C(=O)N1CCC[C@H]1C(=O)[O-].
What is the InChIKey of (2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carboxylate?
The InChIKey is WPWUFUBLGADILS-WDSKDSINSA-N. The full InChI is InChI=1S/C8H14N2O3/c1-5(9)7(11)10-4-2-3-6(10)8(12)13/h5-6H,2-4,9H2,1H3,(H,12,13)/t5-,6-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carboxylate?
(2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carboxylate has a molecular weight of 186.21 g/mol, XLogP of -2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-azaniumylpropanoyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11892823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).