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

C16H18F3NO5S — CID 15036005

IUPAC1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
SMILESCC1(C)Oc2ccc(S(=O)(=O)C(F)(F)F)cc2[C@@H](N2CCCC2=O)[C@@H]1O
InChIInChI=1S/C16H18F3NO5S/c1-15(2)14(22)13(20-7-3-4-12(20)21)10-8-9(5-6-11(10)25-15)26(23,24)16(17,18)19/h5-6,8,13-14,22H,3-4,7H2,1-2H3/t13-,14+/m1/s1
InChIKeyBOYQECHRIJPNNM-KGLIPLIRSA-N
MW393.38 g/mol
LogP2.18
Rot. Bonds2

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

1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one (PubChem CID 15036005) has the molecular formula C16H18F3NO5S and a molecular weight of 393.38 g/mol. Its IUPAC name is 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
PubChem CID15036005
Molecular FormulaC16H18F3NO5S
Molecular Weight393.38 g/mol
Exact Mass393.09
IUPAC Name1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one
SMILESCC1(C)Oc2ccc(S(=O)(=O)C(F)(F)F)cc2[C@@H](N2CCCC2=O)[C@@H]1O
InChIInChI=1S/C16H18F3NO5S/c1-15(2)14(22)13(20-7-3-4-12(20)21)10-8-9(5-6-11(10)25-15)26(23,24)16(17,18)19/h5-6,8,13-14,22H,3-4,7H2,1-2H3/t13-,14+/m1/s1
InChIKeyBOYQECHRIJPNNM-KGLIPLIRSA-N
XLogP2.18
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The IUPAC name of 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one (CID 15036005) is 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one.
What is the SMILES notation for 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The canonical SMILES for 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one is CC1(C)Oc2ccc(S(=O)(=O)C(F)(F)F)cc2[C@@H](N2CCCC2=O)[C@@H]1O.
What is the InChIKey of 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
The InChIKey is BOYQECHRIJPNNM-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H18F3NO5S/c1-15(2)14(22)13(20-7-3-4-12(20)21)10-8-9(5-6-11(10)25-15)26(23,24)16(17,18)19/h5-6,8,13-14,22H,3-4,7H2,1-2H3/t13-,14+/m1/s1.
What are the key properties of 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one?
1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one has a molecular weight of 393.38 g/mol, XLogP of 2.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethylsulfonyl)-3,4-dihydrochromen-4-yl]pyrrolidin-2-one is sourced from PubChem (CID 15036005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).