[(2S,4S)-1-(2-adamantyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone

C25H33FN2O2S — CID 126465711

IUPAC[(2S,4S)-1-(2-adamantyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1C[C@H](Sc2ccc(F)cc2)CN1C1C2CC3CC(C2)CC1C3)N1CCOCC1
InChIInChI=1S/C25H33FN2O2S/c26-20-1-3-21(4-2-20)31-22-14-23(25(29)27-5-7-30-8-6-27)28(15-22)24-18-10-16-9-17(12-18)13-19(24)11-16/h1-4,16-19,22-24H,5-15H2/t16?,17?,18?,19?,22-,23-,24?/m0/s1
InChIKeyKGSOOYKRYQAEPW-MWUHFMLUSA-N
MW444.62 g/mol
LogP4.04
Rot. Bonds4

About [(2S,4S)-1-(2-adamantyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone

[(2S,4S)-1-(2-adamantyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone (PubChem CID 126465711) has the molecular formula C25H33FN2O2S and a molecular weight of 444.62 g/mol. Its IUPAC name is [(2S,4S)-1-(2-adamantyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(2S,4S)-1-(2-adamantyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
PubChem CID126465711
Molecular FormulaC25H33FN2O2S
Molecular Weight444.62 g/mol
Exact Mass444.22
IUPAC Name[(2S,4S)-1-(2-adamantyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
SMILESO=C([C@@H]1C[C@H](Sc2ccc(F)cc2)CN1C1C2CC3CC(C2)CC1C3)N1CCOCC1
InChIInChI=1S/C25H33FN2O2S/c26-20-1-3-21(4-2-20)31-22-14-23(25(29)27-5-7-30-8-6-27)28(15-22)24-18-10-16-9-17(12-18)13-19(24)11-16/h1-4,16-19,22-24H,5-15H2/t16?,17?,18?,19?,22-,23-,24?/m0/s1
InChIKeyKGSOOYKRYQAEPW-MWUHFMLUSA-N
XLogP4.04
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.62
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,4R)-1-(2-chloro-3-phenylprop-2-enyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 91940282
[(2S,4R)-4-(4-fluorophenyl)sulfanyl-1-[(3-methoxyphenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 118756830
[(2S,4R)-1-[(2-fluorophenyl)methyl]-4-(4-methoxyphenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 42168637
4-(4-fluorophenyl)sulfanylpiperidine-1-carboxylic acid
CID 10637346
[(2S,4R)-1-[(3-fluorophenyl)methyl]-4-pyridin-2-ylsulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 126462952
[(2S)-1-[(4-fluorophenyl)methyl]piperidin-2-yl]-morpholin-4-ylmethanone
CID 95176295
[(2S,4R)-4-(1H-benzimidazol-2-ylsulfanyl)-1-[(2,6-difluorophenyl)methyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 42375743
[(2S)-1-(4-fluoro-2-methylphenyl)sulfonylpyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 110286067
[1-[1-(4-fluorophenyl)cyclopropanecarbonyl]pyrrolidin-2-yl]-morpholin-4-ylmethanone
CID 156606158
(3S,4S)-3-(4-fluorophenoxy)-1-methyl-4-(morpholine-4-carbonyl)azetidin-2-one
CID 11716508
(4R,5R)-5-(4-fluorophenyl)-1-methyl-4-(morpholine-4-carbonyl)pyrrolidin-2-one
CID 95740393
1-(4-fluorophenyl)-2-morpholin-4-ylethane-1,2-dione
CID 82116829

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-1-(2-adamantyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(2S,4S)-1-(2-adamantyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone (CID 126465711) is [(2S,4S)-1-(2-adamantyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(2S,4S)-1-(2-adamantyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(2S,4S)-1-(2-adamantyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone is O=C([C@@H]1C[C@H](Sc2ccc(F)cc2)CN1C1C2CC3CC(C2)CC1C3)N1CCOCC1.
What is the InChIKey of [(2S,4S)-1-(2-adamantyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone?
The InChIKey is KGSOOYKRYQAEPW-MWUHFMLUSA-N. The full InChI is InChI=1S/C25H33FN2O2S/c26-20-1-3-21(4-2-20)31-22-14-23(25(29)27-5-7-30-8-6-27)28(15-22)24-18-10-16-9-17(12-18)13-19(24)11-16/h1-4,16-19,22-24H,5-15H2/t16?,17?,18?,19?,22-,23-,24?/m0/s1.
What are the key properties of [(2S,4S)-1-(2-adamantyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone?
[(2S,4S)-1-(2-adamantyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone has a molecular weight of 444.62 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-1-(2-adamantyl)-4-(4-fluorophenyl)sulfanylpyrrolidin-2-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 126465711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).