1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one

C16H18F3NO4S — CID 15057431

IUPAC1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
SMILESCC1(C)Oc2ccc(S(=O)C(F)(F)F)cc2[C@H](N2CCCC2=O)[C@H]1O
InChIInChI=1S/C16H18F3NO4S/c1-15(2)14(22)13(20-7-3-4-12(20)21)10-8-9(5-6-11(10)24-15)25(23)16(17,18)19/h5-6,8,13-14,22H,3-4,7H2,1-2H3/t13-,14+,25?/m0/s1
InChIKeyKAEGKGZKOFZTTG-AZQSHOJRSA-N
MW377.38 g/mol
LogP2.51
Rot. Bonds2

About 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one

1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one (PubChem CID 15057431) has the molecular formula C16H18F3NO4S and a molecular weight of 377.38 g/mol. Its IUPAC name is 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
PubChem CID15057431
Molecular FormulaC16H18F3NO4S
Molecular Weight377.38 g/mol
Exact Mass377.09
IUPAC Name1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
SMILESCC1(C)Oc2ccc(S(=O)C(F)(F)F)cc2[C@H](N2CCCC2=O)[C@H]1O
InChIInChI=1S/C16H18F3NO4S/c1-15(2)14(22)13(20-7-3-4-12(20)21)10-8-9(5-6-11(10)24-15)25(23)16(17,18)19/h5-6,8,13-14,22H,3-4,7H2,1-2H3/t13-,14+,25?/m0/s1
InChIKeyKAEGKGZKOFZTTG-AZQSHOJRSA-N
XLogP2.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one (CID 15057431) is 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one is CC1(C)Oc2ccc(S(=O)C(F)(F)F)cc2[C@H](N2CCCC2=O)[C@H]1O.
What is the InChIKey of 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The InChIKey is KAEGKGZKOFZTTG-AZQSHOJRSA-N. The full InChI is InChI=1S/C16H18F3NO4S/c1-15(2)14(22)13(20-7-3-4-12(20)21)10-8-9(5-6-11(10)24-15)25(23)16(17,18)19/h5-6,8,13-14,22H,3-4,7H2,1-2H3/t13-,14+,25?/m0/s1.
What are the key properties of 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one has a molecular weight of 377.38 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4S)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfinyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 15057431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).