1-adamantyl-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone

C16H25NO3S — CID 97414910

IUPAC1-adamantyl-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)[C@H]1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C16H25NO3S/c1-21(19,20)14-2-3-17(10-14)15(18)16-7-11-4-12(8-16)6-13(5-11)9-16/h11-14H,2-10H2,1H3/t11?,12?,13?,14-,16?/m0/s1
InChIKeySMHFJVYZLPMMNH-IXUJDMMCSA-N
MW311.45 g/mol
LogP1.85
Rot. Bonds2

About 1-adamantyl-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone

1-adamantyl-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone (PubChem CID 97414910) has the molecular formula C16H25NO3S and a molecular weight of 311.45 g/mol. Its IUPAC name is 1-adamantyl-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name1-adamantyl-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone
PubChem CID97414910
Molecular FormulaC16H25NO3S
Molecular Weight311.45 g/mol
Exact Mass311.16
IUPAC Name1-adamantyl-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone
SMILESCS(=O)(=O)[C@H]1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)C1
InChIInChI=1S/C16H25NO3S/c1-21(19,20)14-2-3-17(10-14)15(18)16-7-11-4-12(8-16)6-13(5-11)9-16/h11-14H,2-10H2,1H3/t11?,12?,13?,14-,16?/m0/s1
InChIKeySMHFJVYZLPMMNH-IXUJDMMCSA-N
XLogP1.85
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-adamantyl-(3-methylsulfonylpyrrolidin-1-yl)methanone
CID 71805518
1-adamantyl-(3-ethyl-4-hydroxypiperidin-1-yl)methanone
CID 114509932
1-adamantyl-[3-(bromomethyl)pyrrolidin-1-yl]methanone
CID 80667233
2-cyclohexyl-1-(3-methylsulfonylpyrrolidin-1-yl)ethanone
CID 90584553
1-adamantyl-(4-aminopiperidin-1-yl)methanone;hydrochloride
CID 110204181
1-adamantyl-[(3R)-3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 124727706
1-adamantyl-[3-(triazol-2-yl)pyrrolidin-1-yl]methanone
CID 119101749
1-(3,5-dihydroxyadamantane-1-carbonyl)-N-methylpyrrolidine-3-sulfonamide
CID 166376672
(4-methylpiperazin-1-yl)-[(3S,6R)-1-tricyclo[4.3.1.13,8]undecanyl]methanone
CID 7471137
1-adamantyl-[4-(1-chloroethyl)piperidin-1-yl]methanone
CID 106838853
1-adamantyl-[4-(1-aminoethyl)piperidin-1-yl]methanone
CID 63594641
4-methylsulfonylpiperidine-1-carbonyl chloride
CID 130652267

Frequently Asked Questions

What is the IUPAC name of 1-adamantyl-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone?
The IUPAC name of 1-adamantyl-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone (CID 97414910) is 1-adamantyl-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone.
What is the SMILES notation for 1-adamantyl-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone?
The canonical SMILES for 1-adamantyl-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone is CS(=O)(=O)[C@H]1CCN(C(=O)C23CC4CC(CC(C4)C2)C3)C1.
What is the InChIKey of 1-adamantyl-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone?
The InChIKey is SMHFJVYZLPMMNH-IXUJDMMCSA-N. The full InChI is InChI=1S/C16H25NO3S/c1-21(19,20)14-2-3-17(10-14)15(18)16-7-11-4-12(8-16)6-13(5-11)9-16/h11-14H,2-10H2,1H3/t11?,12?,13?,14-,16?/m0/s1.
What are the key properties of 1-adamantyl-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone?
1-adamantyl-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone has a molecular weight of 311.45 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-adamantyl-[(3S)-3-methylsulfonylpyrrolidin-1-yl]methanone is sourced from PubChem (CID 97414910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).