(3R)-3-(2,6-difluoro-4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)piperidine-2,6-dione

C15H18F2N2O2 — CID 166947825

IUPAC(3R)-3-(2,6-difluoro-4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)piperidine-2,6-dione
SMILESO=C1CC[C@H](C2=C(F)C=C(N3CCCC3)CC2F)C(=O)N1
InChIInChI=1S/C15H18F2N2O2/c16-11-7-9(19-5-1-2-6-19)8-12(17)14(11)10-3-4-13(20)18-15(10)21/h7,10,12H,1-6,8H2,(H,18,20,21)/t10-,12?/m1/s1
InChIKeyNLQNWYBSXRQHIJ-RWANSRKNSA-N
MW296.32 g/mol
LogP1.98
Rot. Bonds2

About (3R)-3-(2,6-difluoro-4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)piperidine-2,6-dione

(3R)-3-(2,6-difluoro-4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)piperidine-2,6-dione (PubChem CID 166947825) has the molecular formula C15H18F2N2O2 and a molecular weight of 296.32 g/mol. Its IUPAC name is (3R)-3-(2,6-difluoro-4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)piperidine-2,6-dione.

Molecular Properties

Compound Name(3R)-3-(2,6-difluoro-4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)piperidine-2,6-dione
PubChem CID166947825
Molecular FormulaC15H18F2N2O2
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name(3R)-3-(2,6-difluoro-4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)piperidine-2,6-dione
SMILESO=C1CC[C@H](C2=C(F)C=C(N3CCCC3)CC2F)C(=O)N1
InChIInChI=1S/C15H18F2N2O2/c16-11-7-9(19-5-1-2-6-19)8-12(17)14(11)10-3-4-13(20)18-15(10)21/h7,10,12H,1-6,8H2,(H,18,20,21)/t10-,12?/m1/s1
InChIKeyNLQNWYBSXRQHIJ-RWANSRKNSA-N
XLogP1.98
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(2,6-difluoro-4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)piperidine-2,6-dione?
The IUPAC name of (3R)-3-(2,6-difluoro-4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)piperidine-2,6-dione (CID 166947825) is (3R)-3-(2,6-difluoro-4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)piperidine-2,6-dione.
What is the SMILES notation for (3R)-3-(2,6-difluoro-4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)piperidine-2,6-dione?
The canonical SMILES for (3R)-3-(2,6-difluoro-4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)piperidine-2,6-dione is O=C1CC[C@H](C2=C(F)C=C(N3CCCC3)CC2F)C(=O)N1.
What is the InChIKey of (3R)-3-(2,6-difluoro-4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)piperidine-2,6-dione?
The InChIKey is NLQNWYBSXRQHIJ-RWANSRKNSA-N. The full InChI is InChI=1S/C15H18F2N2O2/c16-11-7-9(19-5-1-2-6-19)8-12(17)14(11)10-3-4-13(20)18-15(10)21/h7,10,12H,1-6,8H2,(H,18,20,21)/t10-,12?/m1/s1.
What are the key properties of (3R)-3-(2,6-difluoro-4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)piperidine-2,6-dione?
(3R)-3-(2,6-difluoro-4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)piperidine-2,6-dione has a molecular weight of 296.32 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(2,6-difluoro-4-pyrrolidin-1-ylcyclohexa-1,3-dien-1-yl)piperidine-2,6-dione is sourced from PubChem (CID 166947825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).