(2R,4S)-4-butoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyrrole

C13H25NO2 — CID 71148411

IUPAC(2R,4S)-4-butoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyrrole
SMILESCCCCOC[C@H]1C[C@H](OCCCC)C=N1
InChIInChI=1S/C13H25NO2/c1-3-5-7-15-11-12-9-13(10-14-12)16-8-6-4-2/h10,12-13H,3-9,11H2,1-2H3/t12-,13+/m1/s1
InChIKeyDWJZGZPVWCNTFP-OLZOCXBDSA-N
MW227.35 g/mol
LogP2.83
Rot. Bonds9

About (2R,4S)-4-butoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyrrole

(2R,4S)-4-butoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyrrole (PubChem CID 71148411) has the molecular formula C13H25NO2 and a molecular weight of 227.35 g/mol. Its IUPAC name is (2R,4S)-4-butoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name(2R,4S)-4-butoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyrrole
PubChem CID71148411
Molecular FormulaC13H25NO2
Molecular Weight227.35 g/mol
Exact Mass227.19
IUPAC Name(2R,4S)-4-butoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyrrole
SMILESCCCCOC[C@H]1C[C@H](OCCCC)C=N1
InChIInChI=1S/C13H25NO2/c1-3-5-7-15-11-12-9-13(10-14-12)16-8-6-4-2/h10,12-13H,3-9,11H2,1-2H3/t12-,13+/m1/s1
InChIKeyDWJZGZPVWCNTFP-OLZOCXBDSA-N
XLogP2.83
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-butoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyrrole?
The IUPAC name of (2R,4S)-4-butoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyrrole (CID 71148411) is (2R,4S)-4-butoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for (2R,4S)-4-butoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyrrole?
The canonical SMILES for (2R,4S)-4-butoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyrrole is CCCCOC[C@H]1C[C@H](OCCCC)C=N1.
What is the InChIKey of (2R,4S)-4-butoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyrrole?
The InChIKey is DWJZGZPVWCNTFP-OLZOCXBDSA-N. The full InChI is InChI=1S/C13H25NO2/c1-3-5-7-15-11-12-9-13(10-14-12)16-8-6-4-2/h10,12-13H,3-9,11H2,1-2H3/t12-,13+/m1/s1.
What are the key properties of (2R,4S)-4-butoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyrrole?
(2R,4S)-4-butoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyrrole has a molecular weight of 227.35 g/mol, XLogP of 2.83, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-butoxy-2-(butoxymethyl)-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 71148411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).