[(5S,9S)-2-(cyclopropylmethyl)-2-azaspiro[4.4]nonan-9-yl]-(3,3-difluoroazetidin-1-yl)methanone

C16H24F2N2O — CID 98896272

IUPAC[(5S,9S)-2-(cyclopropylmethyl)-2-azaspiro[4.4]nonan-9-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESO=C([C@H]1CCC[C@]12CCN(CC1CC1)C2)N1CC(F)(F)C1
InChIInChI=1S/C16H24F2N2O/c17-16(18)10-20(11-16)14(21)13-2-1-5-15(13)6-7-19(9-15)8-12-3-4-12/h12-13H,1-11H2/t13-,15-/m1/s1
InChIKeyHKEHDJZHPRFTIW-UKRRQHHQSA-N
MW298.38 g/mol
LogP2.37
Rot. Bonds3

About [(5S,9S)-2-(cyclopropylmethyl)-2-azaspiro[4.4]nonan-9-yl]-(3,3-difluoroazetidin-1-yl)methanone

[(5S,9S)-2-(cyclopropylmethyl)-2-azaspiro[4.4]nonan-9-yl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 98896272) has the molecular formula C16H24F2N2O and a molecular weight of 298.38 g/mol. Its IUPAC name is [(5S,9S)-2-(cyclopropylmethyl)-2-azaspiro[4.4]nonan-9-yl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

Compound Name[(5S,9S)-2-(cyclopropylmethyl)-2-azaspiro[4.4]nonan-9-yl]-(3,3-difluoroazetidin-1-yl)methanone
PubChem CID98896272
Molecular FormulaC16H24F2N2O
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name[(5S,9S)-2-(cyclopropylmethyl)-2-azaspiro[4.4]nonan-9-yl]-(3,3-difluoroazetidin-1-yl)methanone
SMILESO=C([C@H]1CCC[C@]12CCN(CC1CC1)C2)N1CC(F)(F)C1
InChIInChI=1S/C16H24F2N2O/c17-16(18)10-20(11-16)14(21)13-2-1-5-15(13)6-7-19(9-15)8-12-3-4-12/h12-13H,1-11H2/t13-,15-/m1/s1
InChIKeyHKEHDJZHPRFTIW-UKRRQHHQSA-N
XLogP2.37
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(5S,9S)-2-(cyclopropylmethyl)-2-azaspiro[4.4]nonan-9-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The IUPAC name of [(5S,9S)-2-(cyclopropylmethyl)-2-azaspiro[4.4]nonan-9-yl]-(3,3-difluoroazetidin-1-yl)methanone (CID 98896272) is [(5S,9S)-2-(cyclopropylmethyl)-2-azaspiro[4.4]nonan-9-yl]-(3,3-difluoroazetidin-1-yl)methanone.
What is the SMILES notation for [(5S,9S)-2-(cyclopropylmethyl)-2-azaspiro[4.4]nonan-9-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The canonical SMILES for [(5S,9S)-2-(cyclopropylmethyl)-2-azaspiro[4.4]nonan-9-yl]-(3,3-difluoroazetidin-1-yl)methanone is O=C([C@H]1CCC[C@]12CCN(CC1CC1)C2)N1CC(F)(F)C1.
What is the InChIKey of [(5S,9S)-2-(cyclopropylmethyl)-2-azaspiro[4.4]nonan-9-yl]-(3,3-difluoroazetidin-1-yl)methanone?
The InChIKey is HKEHDJZHPRFTIW-UKRRQHHQSA-N. The full InChI is InChI=1S/C16H24F2N2O/c17-16(18)10-20(11-16)14(21)13-2-1-5-15(13)6-7-19(9-15)8-12-3-4-12/h12-13H,1-11H2/t13-,15-/m1/s1.
What are the key properties of [(5S,9S)-2-(cyclopropylmethyl)-2-azaspiro[4.4]nonan-9-yl]-(3,3-difluoroazetidin-1-yl)methanone?
[(5S,9S)-2-(cyclopropylmethyl)-2-azaspiro[4.4]nonan-9-yl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 298.38 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,9S)-2-(cyclopropylmethyl)-2-azaspiro[4.4]nonan-9-yl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 98896272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).