3-[(3S,6R,8S)-6-(difluoromethyl)-6-ethyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile

C17H17F3N2O — CID 134600847

IUPAC3-[(3S,6R,8S)-6-(difluoromethyl)-6-ethyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile
SMILESCC[C@@]1(C(F)F)C[C@@H]2CC[C@@H](c3cc(F)cc(C#N)c3)N2C1=O
InChIInChI=1S/C17H17F3N2O/c1-2-17(15(19)20)8-13-3-4-14(22(13)16(17)23)11-5-10(9-21)6-12(18)7-11/h5-7,13-15H,2-4,8H2,1H3/t13-,14-,17-/m0/s1
InChIKeyANFOVCABTMEWOC-ZQIUZPCESA-N
MW322.33 g/mol
LogP3.79
Rot. Bonds3

About 3-[(3S,6R,8S)-6-(difluoromethyl)-6-ethyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile

3-[(3S,6R,8S)-6-(difluoromethyl)-6-ethyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile (PubChem CID 134600847) has the molecular formula C17H17F3N2O and a molecular weight of 322.33 g/mol. Its IUPAC name is 3-[(3S,6R,8S)-6-(difluoromethyl)-6-ethyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(3S,6R,8S)-6-(difluoromethyl)-6-ethyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile
PubChem CID134600847
Molecular FormulaC17H17F3N2O
Molecular Weight322.33 g/mol
Exact Mass322.13
IUPAC Name3-[(3S,6R,8S)-6-(difluoromethyl)-6-ethyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile
SMILESCC[C@@]1(C(F)F)C[C@@H]2CC[C@@H](c3cc(F)cc(C#N)c3)N2C1=O
InChIInChI=1S/C17H17F3N2O/c1-2-17(15(19)20)8-13-3-4-14(22(13)16(17)23)11-5-10(9-21)6-12(18)7-11/h5-7,13-15H,2-4,8H2,1H3/t13-,14-,17-/m0/s1
InChIKeyANFOVCABTMEWOC-ZQIUZPCESA-N
XLogP3.79
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.33
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

5-[(3R,8R)-6-(difluoromethyl)-6-ethyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]pyridine-3-carbonitrile
CID 134600840
(2R,5R,8R)-2-(difluoromethyl)-2-ethyl-5-(3-fluorophenyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 139545562
(5S,8S)-2-(difluoromethyl)-2-ethyl-5-(5-fluoro-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 134600524
(2S,5S,8R)-2-(difluoromethyl)-2-ethyl-5-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 158700981
(2R,5S,8S)-2-(difluoromethyl)-2-ethyl-5-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 158130953
(2S,5R,8S)-2-(difluoromethyl)-2-ethyl-5-(5-methyl-3-pyridinyl)-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 160533249
3-[(8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile
CID 134600732
3-[(3R)-6-ethyl-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile
CID 139545532
3-[(3S)-6-(difluoromethyl)-6-methyl-5-oxo-1,2,3,7-tetrahydropyrazolo[1,2-a]pyrazol-3-yl]-5-fluorobenzonitrile
CID 134600763
5-[(3S,9aR)-6-(difluoromethyl)-6-methyl-5-oxo-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-3-yl]pyridine-3-carbonitrile
CID 142476151
5-[(3S)-6-(difluoromethyl)-6-methyl-5-oxo-2,3,7,8,9,9a-hexahydro-1H-pyrrolo[1,2-a]azepin-3-yl]pyridine-3-carbonitrile
CID 166839494
5-[(3R,8S)-6-(1,1-difluoroethyl)-6-methyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]pyridine-3-carbonitrile
CID 134600539

Frequently Asked Questions

What is the IUPAC name of 3-[(3S,6R,8S)-6-(difluoromethyl)-6-ethyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile?
The IUPAC name of 3-[(3S,6R,8S)-6-(difluoromethyl)-6-ethyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile (CID 134600847) is 3-[(3S,6R,8S)-6-(difluoromethyl)-6-ethyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[(3S,6R,8S)-6-(difluoromethyl)-6-ethyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile?
The canonical SMILES for 3-[(3S,6R,8S)-6-(difluoromethyl)-6-ethyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile is CC[C@@]1(C(F)F)C[C@@H]2CC[C@@H](c3cc(F)cc(C#N)c3)N2C1=O.
What is the InChIKey of 3-[(3S,6R,8S)-6-(difluoromethyl)-6-ethyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile?
The InChIKey is ANFOVCABTMEWOC-ZQIUZPCESA-N. The full InChI is InChI=1S/C17H17F3N2O/c1-2-17(15(19)20)8-13-3-4-14(22(13)16(17)23)11-5-10(9-21)6-12(18)7-11/h5-7,13-15H,2-4,8H2,1H3/t13-,14-,17-/m0/s1.
What are the key properties of 3-[(3S,6R,8S)-6-(difluoromethyl)-6-ethyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile?
3-[(3S,6R,8S)-6-(difluoromethyl)-6-ethyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile has a molecular weight of 322.33 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3S,6R,8S)-6-(difluoromethyl)-6-ethyl-5-oxo-2,3,7,8-tetrahydro-1H-pyrrolizin-3-yl]-5-fluorobenzonitrile is sourced from PubChem (CID 134600847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).