3-amino-4-[3-(3,5-difluorophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione

C14H12F2N2O2 — CID 167761528

IUPAC3-amino-4-[3-(3,5-difluorophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESNc1c(N2CCC(c3cc(F)cc(F)c3)C2)c(=O)c1=O
InChIInChI=1S/C14H12F2N2O2/c15-9-3-8(4-10(16)5-9)7-1-2-18(6-7)12-11(17)13(19)14(12)20/h3-5,7H,1-2,6,17H2
InChIKeyAVDOHNDAILSIFF-UHFFFAOYSA-N
MW278.26 g/mol
LogP1.14
Rot. Bonds2

About 3-amino-4-[3-(3,5-difluorophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione

3-amino-4-[3-(3,5-difluorophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione (PubChem CID 167761528) has the molecular formula C14H12F2N2O2 and a molecular weight of 278.26 g/mol. Its IUPAC name is 3-amino-4-[3-(3,5-difluorophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-amino-4-[3-(3,5-difluorophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
PubChem CID167761528
Molecular FormulaC14H12F2N2O2
Molecular Weight278.26 g/mol
Exact Mass278.09
IUPAC Name3-amino-4-[3-(3,5-difluorophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione
SMILESNc1c(N2CCC(c3cc(F)cc(F)c3)C2)c(=O)c1=O
InChIInChI=1S/C14H12F2N2O2/c15-9-3-8(4-10(16)5-9)7-1-2-18(6-7)12-11(17)13(19)14(12)20/h3-5,7H,1-2,6,17H2
InChIKeyAVDOHNDAILSIFF-UHFFFAOYSA-N
XLogP1.14
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.26
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[3-(3,5-difluorophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-amino-4-[3-(3,5-difluorophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione (CID 167761528) is 3-amino-4-[3-(3,5-difluorophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-amino-4-[3-(3,5-difluorophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-amino-4-[3-(3,5-difluorophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione is Nc1c(N2CCC(c3cc(F)cc(F)c3)C2)c(=O)c1=O.
What is the InChIKey of 3-amino-4-[3-(3,5-difluorophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
The InChIKey is AVDOHNDAILSIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F2N2O2/c15-9-3-8(4-10(16)5-9)7-1-2-18(6-7)12-11(17)13(19)14(12)20/h3-5,7H,1-2,6,17H2.
What are the key properties of 3-amino-4-[3-(3,5-difluorophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione?
3-amino-4-[3-(3,5-difluorophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione has a molecular weight of 278.26 g/mol, XLogP of 1.14, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[3-(3,5-difluorophenyl)pyrrolidin-1-yl]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 167761528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).