(3S,4R)-4-formylpyrrolidine-1,3-dicarboxylic acid

C7H9NO5 — CID 91251115

IUPAC(3S,4R)-4-formylpyrrolidine-1,3-dicarboxylic acid
SMILESO=C[C@H]1CN(C(=O)O)C[C@H]1C(=O)O
InChIInChI=1S/C7H9NO5/c9-3-4-1-8(7(12)13)2-5(4)6(10)11/h3-5H,1-2H2,(H,10,11)(H,12,13)/t4-,5-/m1/s1
InChIKeyYYHLTOMYJNEJKV-RFZPGFLSSA-N
MW187.15 g/mol
LogP-0.50
Rot. Bonds2

About (3S,4R)-4-formylpyrrolidine-1,3-dicarboxylic acid

(3S,4R)-4-formylpyrrolidine-1,3-dicarboxylic acid (PubChem CID 91251115) has the molecular formula C7H9NO5 and a molecular weight of 187.15 g/mol. Its IUPAC name is (3S,4R)-4-formylpyrrolidine-1,3-dicarboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-formylpyrrolidine-1,3-dicarboxylic acid
PubChem CID91251115
Molecular FormulaC7H9NO5
Molecular Weight187.15 g/mol
Exact Mass187.05
IUPAC Name(3S,4R)-4-formylpyrrolidine-1,3-dicarboxylic acid
SMILESO=C[C@H]1CN(C(=O)O)C[C@H]1C(=O)O
InChIInChI=1S/C7H9NO5/c9-3-4-1-8(7(12)13)2-5(4)6(10)11/h3-5H,1-2H2,(H,10,11)(H,12,13)/t4-,5-/m1/s1
InChIKeyYYHLTOMYJNEJKV-RFZPGFLSSA-N
XLogP-0.50
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 ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

8-formyl-3-azabicyclo[3.2.1]octane-3-carboxylic acid
CID 118977842
(6S)-6-formylcyclohex-3-ene-1-carboxylic acid
CID 142182365
(1S,5R)-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
CID 170429882
(3R,4R)-3,4-diaminopyrrolidine-1-carboxylic acid
CID 134211031
2,6-dimethylmorpholine-4-carboxylic acid
CID 22047773
(2S,6S)-2,6-dimethylmorpholine-4-carboxylic acid
CID 137442866
(3S)-3,5-dimethylpiperazine-1-carboxylic acid
CID 175425054
(3S,5R)-3,4,5-trimethylpiperazine-1-carboxylic acid
CID 68968098
3-carbamoyl-4-fluoropyrrolidine-1-carboxylic acid
CID 174864585
3-aminoazetidine-1-carboxylic acid;hydrochloride
CID 126721297
4-(2-fluorophenyl)pyrrolidine-1,3-dicarboxylic acid
CID 166790516
3-[(Z)-hydroxyiminomethyl]azetidine-1-carboxylic acid
CID 170166081

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-formylpyrrolidine-1,3-dicarboxylic acid?
The IUPAC name of (3S,4R)-4-formylpyrrolidine-1,3-dicarboxylic acid (CID 91251115) is (3S,4R)-4-formylpyrrolidine-1,3-dicarboxylic acid.
What is the SMILES notation for (3S,4R)-4-formylpyrrolidine-1,3-dicarboxylic acid?
The canonical SMILES for (3S,4R)-4-formylpyrrolidine-1,3-dicarboxylic acid is O=C[C@H]1CN(C(=O)O)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-4-formylpyrrolidine-1,3-dicarboxylic acid?
The InChIKey is YYHLTOMYJNEJKV-RFZPGFLSSA-N. The full InChI is InChI=1S/C7H9NO5/c9-3-4-1-8(7(12)13)2-5(4)6(10)11/h3-5H,1-2H2,(H,10,11)(H,12,13)/t4-,5-/m1/s1.
What are the key properties of (3S,4R)-4-formylpyrrolidine-1,3-dicarboxylic acid?
(3S,4R)-4-formylpyrrolidine-1,3-dicarboxylic acid has a molecular weight of 187.15 g/mol, XLogP of -0.50, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-formylpyrrolidine-1,3-dicarboxylic acid is sourced from PubChem (CID 91251115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).