(4R,5R)-4-butoxy-5-(butoxymethyl)-3,3-difluoropyrrolidin-2-one

C13H23F2NO3 — CID 90176308

IUPAC(4R,5R)-4-butoxy-5-(butoxymethyl)-3,3-difluoropyrrolidin-2-one
SMILESCCCCOC[C@H]1NC(=O)C(F)(F)[C@@H]1OCCCC
InChIInChI=1S/C13H23F2NO3/c1-3-5-7-18-9-10-11(19-8-6-4-2)13(14,15)12(17)16-10/h10-11H,3-9H2,1-2H3,(H,16,17)/t10-,11-/m1/s1
InChIKeyNQWKGTBJHNNMFP-GHMZBOCLSA-N
MW279.33 g/mol
LogP2.12
Rot. Bonds9

About (4R,5R)-4-butoxy-5-(butoxymethyl)-3,3-difluoropyrrolidin-2-one

(4R,5R)-4-butoxy-5-(butoxymethyl)-3,3-difluoropyrrolidin-2-one (PubChem CID 90176308) has the molecular formula C13H23F2NO3 and a molecular weight of 279.33 g/mol. Its IUPAC name is (4R,5R)-4-butoxy-5-(butoxymethyl)-3,3-difluoropyrrolidin-2-one.

Molecular Properties

Compound Name(4R,5R)-4-butoxy-5-(butoxymethyl)-3,3-difluoropyrrolidin-2-one
PubChem CID90176308
Molecular FormulaC13H23F2NO3
Molecular Weight279.33 g/mol
Exact Mass279.16
IUPAC Name(4R,5R)-4-butoxy-5-(butoxymethyl)-3,3-difluoropyrrolidin-2-one
SMILESCCCCOC[C@H]1NC(=O)C(F)(F)[C@@H]1OCCCC
InChIInChI=1S/C13H23F2NO3/c1-3-5-7-18-9-10-11(19-8-6-4-2)13(14,15)12(17)16-10/h10-11H,3-9H2,1-2H3,(H,16,17)/t10-,11-/m1/s1
InChIKeyNQWKGTBJHNNMFP-GHMZBOCLSA-N
XLogP2.12
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
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 (4R,5R)-4-butoxy-5-(butoxymethyl)-3,3-difluoropyrrolidin-2-one?
The IUPAC name of (4R,5R)-4-butoxy-5-(butoxymethyl)-3,3-difluoropyrrolidin-2-one (CID 90176308) is (4R,5R)-4-butoxy-5-(butoxymethyl)-3,3-difluoropyrrolidin-2-one.
What is the SMILES notation for (4R,5R)-4-butoxy-5-(butoxymethyl)-3,3-difluoropyrrolidin-2-one?
The canonical SMILES for (4R,5R)-4-butoxy-5-(butoxymethyl)-3,3-difluoropyrrolidin-2-one is CCCCOC[C@H]1NC(=O)C(F)(F)[C@@H]1OCCCC.
What is the InChIKey of (4R,5R)-4-butoxy-5-(butoxymethyl)-3,3-difluoropyrrolidin-2-one?
The InChIKey is NQWKGTBJHNNMFP-GHMZBOCLSA-N. The full InChI is InChI=1S/C13H23F2NO3/c1-3-5-7-18-9-10-11(19-8-6-4-2)13(14,15)12(17)16-10/h10-11H,3-9H2,1-2H3,(H,16,17)/t10-,11-/m1/s1.
What are the key properties of (4R,5R)-4-butoxy-5-(butoxymethyl)-3,3-difluoropyrrolidin-2-one?
(4R,5R)-4-butoxy-5-(butoxymethyl)-3,3-difluoropyrrolidin-2-one has a molecular weight of 279.33 g/mol, XLogP of 2.12, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-butoxy-5-(butoxymethyl)-3,3-difluoropyrrolidin-2-one is sourced from PubChem (CID 90176308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).