methyl (2S)-2-formyl-5-oxopyrrolidine-2-carboxylate

C7H9NO4 — CID 130625003

IUPACmethyl (2S)-2-formyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(C=O)CCC(=O)N1
InChIInChI=1S/C7H9NO4/c1-12-6(11)7(4-9)3-2-5(10)8-7/h4H,2-3H2,1H3,(H,8,10)/t7-/m0/s1
InChIKeyIBGZYAYZRWDFSS-ZETCQYMHSA-N
MW171.15 g/mol
LogP-0.99
Rot. Bonds2

About methyl (2S)-2-formyl-5-oxopyrrolidine-2-carboxylate

methyl (2S)-2-formyl-5-oxopyrrolidine-2-carboxylate (PubChem CID 130625003) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is methyl (2S)-2-formyl-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-2-formyl-5-oxopyrrolidine-2-carboxylate
PubChem CID130625003
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Namemethyl (2S)-2-formyl-5-oxopyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@]1(C=O)CCC(=O)N1
InChIInChI=1S/C7H9NO4/c1-12-6(11)7(4-9)3-2-5(10)8-7/h4H,2-3H2,1H3,(H,8,10)/t7-/m0/s1
InChIKeyIBGZYAYZRWDFSS-ZETCQYMHSA-N
XLogP-0.99
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-formyl-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-2-formyl-5-oxopyrrolidine-2-carboxylate (CID 130625003) is methyl (2S)-2-formyl-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-2-formyl-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-2-formyl-5-oxopyrrolidine-2-carboxylate is COC(=O)[C@@]1(C=O)CCC(=O)N1.
What is the InChIKey of methyl (2S)-2-formyl-5-oxopyrrolidine-2-carboxylate?
The InChIKey is IBGZYAYZRWDFSS-ZETCQYMHSA-N. The full InChI is InChI=1S/C7H9NO4/c1-12-6(11)7(4-9)3-2-5(10)8-7/h4H,2-3H2,1H3,(H,8,10)/t7-/m0/s1.
What are the key properties of methyl (2S)-2-formyl-5-oxopyrrolidine-2-carboxylate?
methyl (2S)-2-formyl-5-oxopyrrolidine-2-carboxylate has a molecular weight of 171.15 g/mol, XLogP of -0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-formyl-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 130625003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).