3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylic acid

C12H19NO4 — CID 143697447

IUPAC3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylic acid
SMILESO=CC1(CC2CCOCC2)CCN(C(=O)O)C1
InChIInChI=1S/C12H19NO4/c14-9-12(3-4-13(8-12)11(15)16)7-10-1-5-17-6-2-10/h9-10H,1-8H2,(H,15,16)
InChIKeyLPAZQDQSAQXTJI-UHFFFAOYSA-N
MW241.29 g/mol
LogP1.37
Rot. Bonds3

About 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylic acid

3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylic acid (PubChem CID 143697447) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylic acid
PubChem CID143697447
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylic acid
SMILESO=CC1(CC2CCOCC2)CCN(C(=O)O)C1
InChIInChI=1S/C12H19NO4/c14-9-12(3-4-13(8-12)11(15)16)7-10-1-5-17-6-2-10/h9-10H,1-8H2,(H,15,16)
InChIKeyLPAZQDQSAQXTJI-UHFFFAOYSA-N
XLogP1.37
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylic acid (CID 143697447) is 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylic acid is O=CC1(CC2CCOCC2)CCN(C(=O)O)C1.
What is the InChIKey of 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylic acid?
The InChIKey is LPAZQDQSAQXTJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c14-9-12(3-4-13(8-12)11(15)16)7-10-1-5-17-6-2-10/h9-10H,1-8H2,(H,15,16).
What are the key properties of 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylic acid?
3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-formyl-3-(oxan-4-ylmethyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 143697447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).