ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate

C30H31F2NO4S — CID 139188617

IUPACethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)C[C@]1(C)CN(S(=O)(=O)c2ccc(C)cc2)CC1=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31F2NO4S/c1-4-37-28(34)30(31,32)20-29(3)21-33(38(35,36)25-17-15-22(2)16-18-25)19-26(29)27(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18H,4,19-21H2,1-3H3/t29-/m1/s1
InChIKeyHVMHRDBPAXLTCR-GDLZYMKVSA-N
MW539.64 g/mol
LogP6.10
Rot. Bonds8

About ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate

ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate (PubChem CID 139188617) has the molecular formula C30H31F2NO4S and a molecular weight of 539.64 g/mol. Its IUPAC name is ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate.

Molecular Properties

Compound Nameethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate
PubChem CID139188617
Molecular FormulaC30H31F2NO4S
Molecular Weight539.64 g/mol
Exact Mass539.19
IUPAC Nameethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate
SMILESCCOC(=O)C(F)(F)C[C@]1(C)CN(S(=O)(=O)c2ccc(C)cc2)CC1=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H31F2NO4S/c1-4-37-28(34)30(31,32)20-29(3)21-33(38(35,36)25-17-15-22(2)16-18-25)19-26(29)27(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18H,4,19-21H2,1-3H3/t29-/m1/s1
InChIKeyHVMHRDBPAXLTCR-GDLZYMKVSA-N
XLogP6.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3R,4E)-1-(4-methylphenyl)sulfonyl-4-[1-[4-(trifluoromethyl)phenyl]ethylidene]pyrrolidin-3-yl]acetate
CID 134951860
ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate
CID 139188616
ethyl 2,2-difluoro-3-[(4Z)-4-[iodo(phenyl)methylidene]-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate
CID 162408757
ethyl 3-[(4Z)-4-[(4-chlorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate
CID 162409765
ethyl 2,2-difluoro-3-[(3R,4Z)-4-[(2-fluorophenyl)-iodomethylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate
CID 168305057
ethyl 2,2-difluoro-3-[(3S,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate;ethyl 2,2-difluoro-3-[(3R,4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate
CID 168305060
ethyl 2,2-difluoro-3-[(4Z)-4-[iodo(phenyl)methylidene]-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate
CID 177849965
ethyl 2,2-difluoro-3-[(3S,4S)-4-(4-iodobut-1-ynyl)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propanoate
CID 177849967
N-(3-fluoro-1-oxo-2-oxaspiro[5.5]undecan-3-yl)-N,4-dimethylbenzenesulfonamide
CID 177851415
N-[(3-fluoro-1-oxo-2-oxaspiro[4.5]decan-3-yl)methyl]-N,4-dimethylbenzenesulfonamide
CID 177851416
Ethyl 5-{N-[(4-fluorophenyl)methyl]4-tert-butylbenzenesulfonamido}pentanoate
CID 4185009
7-{[4-(Trifluoromethyl)phenyl]sulfonyl}-2-oxa-7-azaspiro[4.5]decan-1-one
CID 54591622

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate?
The IUPAC name of ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate (CID 139188617) is ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate.
What is the SMILES notation for ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate?
The canonical SMILES for ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate is CCOC(=O)C(F)(F)C[C@]1(C)CN(S(=O)(=O)c2ccc(C)cc2)CC1=C(c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate?
The InChIKey is HVMHRDBPAXLTCR-GDLZYMKVSA-N. The full InChI is InChI=1S/C30H31F2NO4S/c1-4-37-28(34)30(31,32)20-29(3)21-33(38(35,36)25-17-15-22(2)16-18-25)19-26(29)27(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-18H,4,19-21H2,1-3H3/t29-/m1/s1.
What are the key properties of ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate?
ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate has a molecular weight of 539.64 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3S)-4-benzhydrylidene-3-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-2,2-difluoropropanoate is sourced from PubChem (CID 139188617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).