(1R,4S)-7,7-dimethyl-1-[[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

C18H26N2O4S — CID 100849730

IUPAC(1R,4S)-7,7-dimethyl-1-[[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCc1cc([C@H]2CCCN2S(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)no1
InChIInChI=1S/C18H26N2O4S/c1-12-9-14(19-24-12)15-5-4-8-20(15)25(22,23)11-18-7-6-13(10-16(18)21)17(18,2)3/h9,13,15H,4-8,10-11H2,1-3H3/t13-,15+,18-/m0/s1
InChIKeyIYOXDWKYMYTZBT-JOQOYGCGSA-N
MW366.48 g/mol
LogP2.85
Rot. Bonds4

About (1R,4S)-7,7-dimethyl-1-[[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one

(1R,4S)-7,7-dimethyl-1-[[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (PubChem CID 100849730) has the molecular formula C18H26N2O4S and a molecular weight of 366.48 g/mol. Its IUPAC name is (1R,4S)-7,7-dimethyl-1-[[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4S)-7,7-dimethyl-1-[[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
PubChem CID100849730
Molecular FormulaC18H26N2O4S
Molecular Weight366.48 g/mol
Exact Mass366.16
IUPAC Name(1R,4S)-7,7-dimethyl-1-[[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one
SMILESCc1cc([C@H]2CCCN2S(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)no1
InChIInChI=1S/C18H26N2O4S/c1-12-9-14(19-24-12)15-5-4-8-20(15)25(22,23)11-18-7-6-13(10-16(18)21)17(18,2)3/h9,13,15H,4-8,10-11H2,1-3H3/t13-,15+,18-/m0/s1
InChIKeyIYOXDWKYMYTZBT-JOQOYGCGSA-N
XLogP2.85
TPSA80.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.48
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1R,4S)-7,7-dimethyl-1-[[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S)-7,7-dimethyl-1-[[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4S)-7,7-dimethyl-1-[[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one (CID 100849730) is (1R,4S)-7,7-dimethyl-1-[[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4S)-7,7-dimethyl-1-[[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4S)-7,7-dimethyl-1-[[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is Cc1cc([C@H]2CCCN2S(=O)(=O)C[C@@]23CC[C@@H](CC2=O)C3(C)C)no1.
What is the InChIKey of (1R,4S)-7,7-dimethyl-1-[[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
The InChIKey is IYOXDWKYMYTZBT-JOQOYGCGSA-N. The full InChI is InChI=1S/C18H26N2O4S/c1-12-9-14(19-24-12)15-5-4-8-20(15)25(22,23)11-18-7-6-13(10-16(18)21)17(18,2)3/h9,13,15H,4-8,10-11H2,1-3H3/t13-,15+,18-/m0/s1.
What are the key properties of (1R,4S)-7,7-dimethyl-1-[[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one?
(1R,4S)-7,7-dimethyl-1-[[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one has a molecular weight of 366.48 g/mol, XLogP of 2.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-7,7-dimethyl-1-[[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]sulfonylmethyl]bicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 100849730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).