2-[(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile

C19H14F2N2O3 — CID 166366542

IUPAC2-[(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
SMILESCc1c(C(=O)/C=C/c2ccc3c(c2)OC(F)(F)O3)c(C#N)c2n1CCC2
InChIInChI=1S/C19H14F2N2O3/c1-11-18(13(10-22)14-3-2-8-23(11)14)15(24)6-4-12-5-7-16-17(9-12)26-19(20,21)25-16/h4-7,9H,2-3,8H2,1H3/b6-4+
InChIKeyPPHSIQIEKAOGFS-GQCTYLIASA-N
MW356.33 g/mol
LogP3.83
Rot. Bonds3

About 2-[(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile

2-[(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile (PubChem CID 166366542) has the molecular formula C19H14F2N2O3 and a molecular weight of 356.33 g/mol. Its IUPAC name is 2-[(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile.

Molecular Properties

Compound Name2-[(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
PubChem CID166366542
Molecular FormulaC19H14F2N2O3
Molecular Weight356.33 g/mol
Exact Mass356.10
IUPAC Name2-[(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile
SMILESCc1c(C(=O)/C=C/c2ccc3c(c2)OC(F)(F)O3)c(C#N)c2n1CCC2
InChIInChI=1S/C19H14F2N2O3/c1-11-18(13(10-22)14-3-2-8-23(11)14)15(24)6-4-12-5-7-16-17(9-12)26-19(20,21)25-16/h4-7,9H,2-3,8H2,1H3/b6-4+
InChIKeyPPHSIQIEKAOGFS-GQCTYLIASA-N
XLogP3.83
TPSA64.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.33
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 666390
CID 666390
CID 3292456
CID 3292456
CID 3379089
CID 3379089
CID 3402631
CID 3402631
CID 3448437
CID 3448437
CID 3487374
CID 3487374
CID 3641986
CID 3641986
CID 3739611
CID 3739611
CID 3746467
CID 3746467
CID 3752079
CID 3752079
CID 3765611
CID 3765611
CID 3774361
CID 3774361

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile?
The IUPAC name of 2-[(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile (CID 166366542) is 2-[(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile.
What is the SMILES notation for 2-[(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile?
The canonical SMILES for 2-[(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile is Cc1c(C(=O)/C=C/c2ccc3c(c2)OC(F)(F)O3)c(C#N)c2n1CCC2.
What is the InChIKey of 2-[(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile?
The InChIKey is PPHSIQIEKAOGFS-GQCTYLIASA-N. The full InChI is InChI=1S/C19H14F2N2O3/c1-11-18(13(10-22)14-3-2-8-23(11)14)15(24)6-4-12-5-7-16-17(9-12)26-19(20,21)25-16/h4-7,9H,2-3,8H2,1H3/b6-4+.
What are the key properties of 2-[(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile?
2-[(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile has a molecular weight of 356.33 g/mol, XLogP of 3.83, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-3-(2,2-difluoro-1,3-benzodioxol-5-yl)prop-2-enoyl]-3-methyl-6,7-dihydro-5H-pyrrolizine-1-carbonitrile is sourced from PubChem (CID 166366542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).