2-[(3R,8R)-8-(4,5-difluoro-2-methylphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-3-yl]-2-methylpropanenitrile

C18H20F2N2O — CID 142588577

IUPAC2-[(3R,8R)-8-(4,5-difluoro-2-methylphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-3-yl]-2-methylpropanenitrile
SMILESCc1cc(F)c(F)cc1[C@@]12CCC(=O)N1[C@@H](C(C)(C)C#N)CC2
InChIInChI=1S/C18H20F2N2O/c1-11-8-13(19)14(20)9-12(11)18-6-4-15(17(2,3)10-21)22(18)16(23)5-7-18/h8-9,15H,4-7H2,1-3H3/t15-,18-/m1/s1
InChIKeyBEOVSYTXYWCCJF-CRAIPNDOSA-N
MW318.37 g/mol
LogP3.80
Rot. Bonds2

About 2-[(3R,8R)-8-(4,5-difluoro-2-methylphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-3-yl]-2-methylpropanenitrile

2-[(3R,8R)-8-(4,5-difluoro-2-methylphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-3-yl]-2-methylpropanenitrile (PubChem CID 142588577) has the molecular formula C18H20F2N2O and a molecular weight of 318.37 g/mol. Its IUPAC name is 2-[(3R,8R)-8-(4,5-difluoro-2-methylphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-3-yl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[(3R,8R)-8-(4,5-difluoro-2-methylphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-3-yl]-2-methylpropanenitrile
PubChem CID142588577
Molecular FormulaC18H20F2N2O
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Name2-[(3R,8R)-8-(4,5-difluoro-2-methylphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-3-yl]-2-methylpropanenitrile
SMILESCc1cc(F)c(F)cc1[C@@]12CCC(=O)N1[C@@H](C(C)(C)C#N)CC2
InChIInChI=1S/C18H20F2N2O/c1-11-8-13(19)14(20)9-12(11)18-6-4-15(17(2,3)10-21)22(18)16(23)5-7-18/h8-9,15H,4-7H2,1-3H3/t15-,18-/m1/s1
InChIKeyBEOVSYTXYWCCJF-CRAIPNDOSA-N
XLogP3.80
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,8R)-8-(4,5-difluoro-2-methylphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-3-yl]-2-methylpropanenitrile?
The IUPAC name of 2-[(3R,8R)-8-(4,5-difluoro-2-methylphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-3-yl]-2-methylpropanenitrile (CID 142588577) is 2-[(3R,8R)-8-(4,5-difluoro-2-methylphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-3-yl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[(3R,8R)-8-(4,5-difluoro-2-methylphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-3-yl]-2-methylpropanenitrile?
The canonical SMILES for 2-[(3R,8R)-8-(4,5-difluoro-2-methylphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-3-yl]-2-methylpropanenitrile is Cc1cc(F)c(F)cc1[C@@]12CCC(=O)N1[C@@H](C(C)(C)C#N)CC2.
What is the InChIKey of 2-[(3R,8R)-8-(4,5-difluoro-2-methylphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-3-yl]-2-methylpropanenitrile?
The InChIKey is BEOVSYTXYWCCJF-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H20F2N2O/c1-11-8-13(19)14(20)9-12(11)18-6-4-15(17(2,3)10-21)22(18)16(23)5-7-18/h8-9,15H,4-7H2,1-3H3/t15-,18-/m1/s1.
What are the key properties of 2-[(3R,8R)-8-(4,5-difluoro-2-methylphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-3-yl]-2-methylpropanenitrile?
2-[(3R,8R)-8-(4,5-difluoro-2-methylphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-3-yl]-2-methylpropanenitrile has a molecular weight of 318.37 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,8R)-8-(4,5-difluoro-2-methylphenyl)-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-3-yl]-2-methylpropanenitrile is sourced from PubChem (CID 142588577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).