3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-methylpyrrole-2,5-dione

C15H21NO3S — CID 14899460

IUPAC3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-methylpyrrole-2,5-dione
SMILESCN1C(=O)C=C(SC[C@]23CC[C@H](C[C@H]2O)C3(C)C)C1=O
InChIInChI=1S/C15H21NO3S/c1-14(2)9-4-5-15(14,11(17)6-9)8-20-10-7-12(18)16(3)13(10)19/h7,9,11,17H,4-6,8H2,1-3H3/t9-,11-,15-/m1/s1
InChIKeyNRNQNHPYGMEYGQ-XDMRBOTDSA-N
MW295.40 g/mol
LogP1.79
Rot. Bonds3

About 3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-methylpyrrole-2,5-dione

3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-methylpyrrole-2,5-dione (PubChem CID 14899460) has the molecular formula C15H21NO3S and a molecular weight of 295.40 g/mol. Its IUPAC name is 3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-methylpyrrole-2,5-dione.

Molecular Properties

Compound Name3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-methylpyrrole-2,5-dione
PubChem CID14899460
Molecular FormulaC15H21NO3S
Molecular Weight295.40 g/mol
Exact Mass295.12
IUPAC Name3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-methylpyrrole-2,5-dione
SMILESCN1C(=O)C=C(SC[C@]23CC[C@H](C[C@H]2O)C3(C)C)C1=O
InChIInChI=1S/C15H21NO3S/c1-14(2)9-4-5-15(14,11(17)6-9)8-20-10-7-12(18)16(3)13(10)19/h7,9,11,17H,4-6,8H2,1-3H3/t9-,11-,15-/m1/s1
InChIKeyNRNQNHPYGMEYGQ-XDMRBOTDSA-N
XLogP1.79
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-4-methyl-2H-furan-5-one
CID 15885091
(1R,2S,4R)-1-(hydroxymethyl)-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 14593278
[(1R,2S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 174646583
[(1S,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 142707993
(1R,2R)-7,7-dimethyl-1-(sulfanylmethyl)bicyclo[2.2.1]heptan-2-ol
CID 131173336
3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-[(4-methoxyphenyl)methyl]pyrrolidine-2,5-dione
CID 10319004
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]pyrrolidine-2,5-dione
CID 11178371
(1S,2R,4R)-1-[(4-fluorophenyl)seleninylmethyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-ol
CID 15781236
(1S,2R,4R)-7,7-dimethyl-1-[[(2S)-pyrrolidin-2-yl]methylsulfanylmethyl]bicyclo[2.2.1]heptan-2-ol
CID 46177942
(E)-3-[[(1R,2S,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylselanyl]prop-2-enoic acid
CID 100922161
1-[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]-N-[[4-[[[(1S,2R,4S)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonylamino]methyl]phenyl]methyl]methanesulfonamide
CID 101248125
(2R)-2-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfonyl]-4-methyl-2H-furan-5-one
CID 15885102

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-methylpyrrole-2,5-dione?
The IUPAC name of 3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-methylpyrrole-2,5-dione (CID 14899460) is 3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-methylpyrrole-2,5-dione.
What is the SMILES notation for 3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-methylpyrrole-2,5-dione?
The canonical SMILES for 3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-methylpyrrole-2,5-dione is CN1C(=O)C=C(SC[C@]23CC[C@H](C[C@H]2O)C3(C)C)C1=O.
What is the InChIKey of 3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-methylpyrrole-2,5-dione?
The InChIKey is NRNQNHPYGMEYGQ-XDMRBOTDSA-N. The full InChI is InChI=1S/C15H21NO3S/c1-14(2)9-4-5-15(14,11(17)6-9)8-20-10-7-12(18)16(3)13(10)19/h7,9,11,17H,4-6,8H2,1-3H3/t9-,11-,15-/m1/s1.
What are the key properties of 3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-methylpyrrole-2,5-dione?
3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-methylpyrrole-2,5-dione has a molecular weight of 295.40 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,2R,4R)-2-hydroxy-7,7-dimethyl-1-bicyclo[2.2.1]heptanyl]methylsulfanyl]-1-methylpyrrole-2,5-dione is sourced from PubChem (CID 14899460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).