formyl pyrrolidine-1-carboxylate

C6H9NO3 — CID 18770515

IUPACformyl pyrrolidine-1-carboxylate
SMILESO=COC(=O)N1CCCC1
InChIInChI=1S/C6H9NO3/c8-5-10-6(9)7-3-1-2-4-7/h5H,1-4H2
InChIKeyUHAXHMNRYLRVMQ-UHFFFAOYSA-N
MW143.14 g/mol
LogP0.38
Rot. Bonds1

About formyl pyrrolidine-1-carboxylate

formyl pyrrolidine-1-carboxylate (PubChem CID 18770515) has the molecular formula C6H9NO3 and a molecular weight of 143.14 g/mol. Its IUPAC name is formyl pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameformyl pyrrolidine-1-carboxylate
PubChem CID18770515
Molecular FormulaC6H9NO3
Molecular Weight143.14 g/mol
Exact Mass143.06
IUPAC Nameformyl pyrrolidine-1-carboxylate
SMILESO=COC(=O)N1CCCC1
InChIInChI=1S/C6H9NO3/c8-5-10-6(9)7-3-1-2-4-7/h5H,1-4H2
InChIKeyUHAXHMNRYLRVMQ-UHFFFAOYSA-N
XLogP0.38
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.14
LogP ≤ 50.38
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of formyl pyrrolidine-1-carboxylate?
The IUPAC name of formyl pyrrolidine-1-carboxylate (CID 18770515) is formyl pyrrolidine-1-carboxylate.
What is the SMILES notation for formyl pyrrolidine-1-carboxylate?
The canonical SMILES for formyl pyrrolidine-1-carboxylate is O=COC(=O)N1CCCC1.
What is the InChIKey of formyl pyrrolidine-1-carboxylate?
The InChIKey is UHAXHMNRYLRVMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO3/c8-5-10-6(9)7-3-1-2-4-7/h5H,1-4H2.
What are the key properties of formyl pyrrolidine-1-carboxylate?
formyl pyrrolidine-1-carboxylate has a molecular weight of 143.14 g/mol, XLogP of 0.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formyl pyrrolidine-1-carboxylate is sourced from PubChem (CID 18770515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).