4-[(2R)-2-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanal

C12H21NO2 — CID 143435326

IUPAC4-[(2R)-2-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanal
SMILESC=CCOC[C@H]1CCCN1CCCC=O
InChIInChI=1S/C12H21NO2/c1-2-10-15-11-12-6-5-8-13(12)7-3-4-9-14/h2,9,12H,1,3-8,10-11H2/t12-/m1/s1
InChIKeyPJLVTTOCQJGQET-GFCCVEGCSA-N
MW211.30 g/mol
LogP1.63
Rot. Bonds8

About 4-[(2R)-2-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanal

4-[(2R)-2-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanal (PubChem CID 143435326) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is 4-[(2R)-2-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanal.

Molecular Properties

Compound Name4-[(2R)-2-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanal
PubChem CID143435326
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Name4-[(2R)-2-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanal
SMILESC=CCOC[C@H]1CCCN1CCCC=O
InChIInChI=1S/C12H21NO2/c1-2-10-15-11-12-6-5-8-13(12)7-3-4-9-14/h2,9,12H,1,3-8,10-11H2/t12-/m1/s1
InChIKeyPJLVTTOCQJGQET-GFCCVEGCSA-N
XLogP1.63
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2R)-2-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanal?
The IUPAC name of 4-[(2R)-2-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanal (CID 143435326) is 4-[(2R)-2-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanal.
What is the SMILES notation for 4-[(2R)-2-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanal?
The canonical SMILES for 4-[(2R)-2-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanal is C=CCOC[C@H]1CCCN1CCCC=O.
What is the InChIKey of 4-[(2R)-2-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanal?
The InChIKey is PJLVTTOCQJGQET-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H21NO2/c1-2-10-15-11-12-6-5-8-13(12)7-3-4-9-14/h2,9,12H,1,3-8,10-11H2/t12-/m1/s1.
What are the key properties of 4-[(2R)-2-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanal?
4-[(2R)-2-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanal has a molecular weight of 211.30 g/mol, XLogP of 1.63, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2R)-2-(prop-2-enoxymethyl)pyrrolidin-1-yl]butanal is sourced from PubChem (CID 143435326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).