(2S)-2-formylpyrrolidine-1,2-dicarboxylic acid

C7H9NO5 — CID 166692014

IUPAC(2S)-2-formylpyrrolidine-1,2-dicarboxylic acid
SMILESO=C[C@]1(C(=O)O)CCCN1C(=O)O
InChIInChI=1S/C7H9NO5/c9-4-7(5(10)11)2-1-3-8(7)6(12)13/h4H,1-3H2,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyGWLHJIPPBGALNB-ZETCQYMHSA-N
MW187.15 g/mol
LogP-0.22
Rot. Bonds2

About (2S)-2-formylpyrrolidine-1,2-dicarboxylic acid

(2S)-2-formylpyrrolidine-1,2-dicarboxylic acid (PubChem CID 166692014) has the molecular formula C7H9NO5 and a molecular weight of 187.15 g/mol. Its IUPAC name is (2S)-2-formylpyrrolidine-1,2-dicarboxylic acid.

Molecular Properties

Compound Name(2S)-2-formylpyrrolidine-1,2-dicarboxylic acid
PubChem CID166692014
Molecular FormulaC7H9NO5
Molecular Weight187.15 g/mol
Exact Mass187.05
IUPAC Name(2S)-2-formylpyrrolidine-1,2-dicarboxylic acid
SMILESO=C[C@]1(C(=O)O)CCCN1C(=O)O
InChIInChI=1S/C7H9NO5/c9-4-7(5(10)11)2-1-3-8(7)6(12)13/h4H,1-3H2,(H,10,11)(H,12,13)/t7-/m0/s1
InChIKeyGWLHJIPPBGALNB-ZETCQYMHSA-N
XLogP-0.22
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.15
LogP ≤ 5-0.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-formyl-2-methylpyrrolidine-1-carboxylic acid
CID 87642357
2-fluoropyrrolidine-1,2-dicarboxylic acid
CID 69306748
(2S)-2-ethenyl-1-methoxycarbonylpyrrolidine-2-carboxylic acid
CID 102589964
(2R)-2-ethylpyrrolidine-1,2-dicarboxylic acid
CID 91369752
(2R)-2-(3-hydroxypropyl)pyrrolidine-1,2-dicarboxylic acid
CID 68708136
(2R)-2-[(dimethylamino)methyl]pyrrolidine-1,2-dicarboxylic acid
CID 57420331
1-[[(2,2-dimethylpyrrolidine-1-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 113311419
(2S)-1-acetyl-2-propan-2-ylpyrrolidine-2-carboxylic acid
CID 166000459
(2S)-2-(aminomethyl)-2-ethylpyrrolidine-1-carboxylic acid
CID 134539674
(2S)-1-formyl-2-methylpyrrolidine-2-carboxylic acid
CID 141351286
2-propylpiperidine-1,2-dicarboxylic acid
CID 90772513
(1R,4R)-4-formyl-2-oxa-5-azabicyclo[2.2.1]heptane-5-carboxylic acid
CID 174190714

Frequently Asked Questions

What is the IUPAC name of (2S)-2-formylpyrrolidine-1,2-dicarboxylic acid?
The IUPAC name of (2S)-2-formylpyrrolidine-1,2-dicarboxylic acid (CID 166692014) is (2S)-2-formylpyrrolidine-1,2-dicarboxylic acid.
What is the SMILES notation for (2S)-2-formylpyrrolidine-1,2-dicarboxylic acid?
The canonical SMILES for (2S)-2-formylpyrrolidine-1,2-dicarboxylic acid is O=C[C@]1(C(=O)O)CCCN1C(=O)O.
What is the InChIKey of (2S)-2-formylpyrrolidine-1,2-dicarboxylic acid?
The InChIKey is GWLHJIPPBGALNB-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H9NO5/c9-4-7(5(10)11)2-1-3-8(7)6(12)13/h4H,1-3H2,(H,10,11)(H,12,13)/t7-/m0/s1.
What are the key properties of (2S)-2-formylpyrrolidine-1,2-dicarboxylic acid?
(2S)-2-formylpyrrolidine-1,2-dicarboxylic acid has a molecular weight of 187.15 g/mol, XLogP of -0.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-formylpyrrolidine-1,2-dicarboxylic acid is sourced from PubChem (CID 166692014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).