(3S)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]-4,4-dimethylpyrrolidine-3-carboxylic acid

C18H20F2N2O4 — CID 167264508

IUPAC(3S)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]-4,4-dimethylpyrrolidine-3-carboxylic acid
SMILESCC1(C)CN(c2cc(F)c([C@H]3CCC(=O)NC3=O)c(F)c2)C[C@H]1C(=O)O
InChIInChI=1S/C18H20F2N2O4/c1-18(2)8-22(7-11(18)17(25)26)9-5-12(19)15(13(20)6-9)10-3-4-14(23)21-16(10)24/h5-6,10-11H,3-4,7-8H2,1-2H3,(H,25,26)(H,21,23,24)/t10-,11+/m1/s1
InChIKeyCOJWIIXXISPSKO-MNOVXSKESA-N
MW366.36 g/mol
LogP2.03
Rot. Bonds3

About (3S)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]-4,4-dimethylpyrrolidine-3-carboxylic acid

(3S)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]-4,4-dimethylpyrrolidine-3-carboxylic acid (PubChem CID 167264508) has the molecular formula C18H20F2N2O4 and a molecular weight of 366.36 g/mol. Its IUPAC name is (3S)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]-4,4-dimethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]-4,4-dimethylpyrrolidine-3-carboxylic acid
PubChem CID167264508
Molecular FormulaC18H20F2N2O4
Molecular Weight366.36 g/mol
Exact Mass366.14
IUPAC Name(3S)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]-4,4-dimethylpyrrolidine-3-carboxylic acid
SMILESCC1(C)CN(c2cc(F)c([C@H]3CCC(=O)NC3=O)c(F)c2)C[C@H]1C(=O)O
InChIInChI=1S/C18H20F2N2O4/c1-18(2)8-22(7-11(18)17(25)26)9-5-12(19)15(13(20)6-9)10-3-4-14(23)21-16(10)24/h5-6,10-11H,3-4,7-8H2,1-2H3,(H,25,26)(H,21,23,24)/t10-,11+/m1/s1
InChIKeyCOJWIIXXISPSKO-MNOVXSKESA-N
XLogP2.03
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.36
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

US20240207267, Example 12
CID 166067665
US20240207267, Example 7
CID 167264507
US20240207267, Example 9
CID 170185524
US20240207267, Example 5
CID 172055788
US20240207267, Example 6
CID 172055789
3-[4-[[(6-Fluoro-3,3-dimethyl-2-oxoindole-1-carbonyl)amino]methyl]piperidin-1-yl]propanoic acid
CID 11995886
3-[4-Fluoro-4-[[(6-fluoro-3,3-dimethyl-2-oxoindole-1-carbonyl)amino]methyl]piperidin-1-yl]-2,2-dimethylpropanoic acid
CID 11995889
1-[[4-[[(6-Fluoro-3,3-dimethyl-2-oxoindole-1-carbonyl)amino]methyl]piperidin-1-yl]methyl]cyclobutane-1-carboxylic acid
CID 11997971
3-[4-[[(6-Fluoro-3,3-dimethyl-2-oxoindole-1-carbonyl)amino]methyl]piperidin-1-yl]-2,2-dimethylpropanoic acid
CID 11997972
n-(4-Isopropyl-phenyl)-2-pyrrolidin-3-yl-acetamide trifluoroacetic acid salt
CID 69257465
(3S,4R)-4-[4-(dimethylamino)-2,6-difluorophenyl]-2-oxopyrrolidine-3-carboxylic acid
CID 118132807
(3S,4R)-4-[2,6-difluoro-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]-2-oxopyrrolidine-3-carboxylic acid
CID 118132809

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]-4,4-dimethylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]-4,4-dimethylpyrrolidine-3-carboxylic acid (CID 167264508) is (3S)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]-4,4-dimethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]-4,4-dimethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]-4,4-dimethylpyrrolidine-3-carboxylic acid is CC1(C)CN(c2cc(F)c([C@H]3CCC(=O)NC3=O)c(F)c2)C[C@H]1C(=O)O.
What is the InChIKey of (3S)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]-4,4-dimethylpyrrolidine-3-carboxylic acid?
The InChIKey is COJWIIXXISPSKO-MNOVXSKESA-N. The full InChI is InChI=1S/C18H20F2N2O4/c1-18(2)8-22(7-11(18)17(25)26)9-5-12(19)15(13(20)6-9)10-3-4-14(23)21-16(10)24/h5-6,10-11H,3-4,7-8H2,1-2H3,(H,25,26)(H,21,23,24)/t10-,11+/m1/s1.
What are the key properties of (3S)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]-4,4-dimethylpyrrolidine-3-carboxylic acid?
(3S)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]-4,4-dimethylpyrrolidine-3-carboxylic acid has a molecular weight of 366.36 g/mol, XLogP of 2.03, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[(3R)-2,6-dioxopiperidin-3-yl]-3,5-difluorophenyl]-4,4-dimethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 167264508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).