methyl (3S,4R)-1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)acetyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate

C20H20F2N2O4 — CID 154871581

IUPACmethyl (3S,4R)-1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)acetyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)C(F)(F)c2ccc(C)cn2)C[C@H]1c1ccc(O)cc1
InChIInChI=1S/C20H20F2N2O4/c1-12-3-8-17(23-9-12)20(21,22)19(27)24-10-15(16(11-24)18(26)28-2)13-4-6-14(25)7-5-13/h3-9,15-16,25H,10-11H2,1-2H3/t15-,16+/m0/s1
InChIKeyRQMHRJRRTTWQBO-JKSUJKDBSA-N
MW390.39 g/mol
LogP2.60
Rot. Bonds4

About methyl (3S,4R)-1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)acetyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate

methyl (3S,4R)-1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)acetyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate (PubChem CID 154871581) has the molecular formula C20H20F2N2O4 and a molecular weight of 390.39 g/mol. Its IUPAC name is methyl (3S,4R)-1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)acetyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)acetyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate
PubChem CID154871581
Molecular FormulaC20H20F2N2O4
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Namemethyl (3S,4R)-1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)acetyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(C(=O)C(F)(F)c2ccc(C)cn2)C[C@H]1c1ccc(O)cc1
InChIInChI=1S/C20H20F2N2O4/c1-12-3-8-17(23-9-12)20(21,22)19(27)24-10-15(16(11-24)18(26)28-2)13-4-6-14(25)7-5-13/h3-9,15-16,25H,10-11H2,1-2H3/t15-,16+/m0/s1
InChIKeyRQMHRJRRTTWQBO-JKSUJKDBSA-N
XLogP2.60
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)acetyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)acetyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate (CID 154871581) is methyl (3S,4R)-1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)acetyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)acetyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)acetyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(C(=O)C(F)(F)c2ccc(C)cn2)C[C@H]1c1ccc(O)cc1.
What is the InChIKey of methyl (3S,4R)-1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)acetyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate?
The InChIKey is RQMHRJRRTTWQBO-JKSUJKDBSA-N. The full InChI is InChI=1S/C20H20F2N2O4/c1-12-3-8-17(23-9-12)20(21,22)19(27)24-10-15(16(11-24)18(26)28-2)13-4-6-14(25)7-5-13/h3-9,15-16,25H,10-11H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of methyl (3S,4R)-1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)acetyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate?
methyl (3S,4R)-1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)acetyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate has a molecular weight of 390.39 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-1-[2,2-difluoro-2-(5-methyl-2-pyridinyl)acetyl]-4-(4-hydroxyphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 154871581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).