(2S)-1-nitropyrrolidine-2-carboxylic acid

C5H8N2O4 — CID 21117267

IUPAC(2S)-1-nitropyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1[N+](=O)[O-]
InChIInChI=1S/C5H8N2O4/c8-5(9)4-2-1-3-6(4)7(10)11/h4H,1-3H2,(H,8,9)/t4-/m0/s1
InChIKeyCSDIOFGVLSDOSG-BYPYZUCNSA-N
MW160.13 g/mol
LogP-0.27
Rot. Bonds2

About (2S)-1-nitropyrrolidine-2-carboxylic acid

(2S)-1-nitropyrrolidine-2-carboxylic acid (PubChem CID 21117267) has the molecular formula C5H8N2O4 and a molecular weight of 160.13 g/mol. Its IUPAC name is (2S)-1-nitropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-nitropyrrolidine-2-carboxylic acid
PubChem CID21117267
Molecular FormulaC5H8N2O4
Molecular Weight160.13 g/mol
Exact Mass160.05
IUPAC Name(2S)-1-nitropyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1[N+](=O)[O-]
InChIInChI=1S/C5H8N2O4/c8-5(9)4-2-1-3-6(4)7(10)11/h4H,1-3H2,(H,8,9)/t4-/m0/s1
InChIKeyCSDIOFGVLSDOSG-BYPYZUCNSA-N
XLogP-0.27
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.13
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-nitropyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-nitropyrrolidine-2-carboxylic acid (CID 21117267) is (2S)-1-nitropyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-nitropyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-nitropyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1[N+](=O)[O-].
What is the InChIKey of (2S)-1-nitropyrrolidine-2-carboxylic acid?
The InChIKey is CSDIOFGVLSDOSG-BYPYZUCNSA-N. The full InChI is InChI=1S/C5H8N2O4/c8-5(9)4-2-1-3-6(4)7(10)11/h4H,1-3H2,(H,8,9)/t4-/m0/s1.
What are the key properties of (2S)-1-nitropyrrolidine-2-carboxylic acid?
(2S)-1-nitropyrrolidine-2-carboxylic acid has a molecular weight of 160.13 g/mol, XLogP of -0.27, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-nitropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 21117267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).