(3S,4R)-3-amino-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one

C11H12F2N2O2 — CID 122582947

IUPAC(3S,4R)-3-amino-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2N)c(F)c1
InChIInChI=1S/C11H12F2N2O2/c1-17-5-2-7(12)9(8(13)3-5)6-4-15-11(16)10(6)14/h2-3,6,10H,4,14H2,1H3,(H,15,16)/t6-,10-/m0/s1
InChIKeyUWHGOMCKFDRAFW-WKEGUHRASA-N
MW242.22 g/mol
LogP0.51
Rot. Bonds2

About (3S,4R)-3-amino-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one

(3S,4R)-3-amino-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one (PubChem CID 122582947) has the molecular formula C11H12F2N2O2 and a molecular weight of 242.22 g/mol. Its IUPAC name is (3S,4R)-3-amino-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4R)-3-amino-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one
PubChem CID122582947
Molecular FormulaC11H12F2N2O2
Molecular Weight242.22 g/mol
Exact Mass242.09
IUPAC Name(3S,4R)-3-amino-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one
SMILESCOc1cc(F)c([C@@H]2CNC(=O)[C@H]2N)c(F)c1
InChIInChI=1S/C11H12F2N2O2/c1-17-5-2-7(12)9(8(13)3-5)6-4-15-11(16)10(6)14/h2-3,6,10H,4,14H2,1H3,(H,15,16)/t6-,10-/m0/s1
InChIKeyUWHGOMCKFDRAFW-WKEGUHRASA-N
XLogP0.51
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.22
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-amino-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one?
The IUPAC name of (3S,4R)-3-amino-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one (CID 122582947) is (3S,4R)-3-amino-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one.
What is the SMILES notation for (3S,4R)-3-amino-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one?
The canonical SMILES for (3S,4R)-3-amino-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one is COc1cc(F)c([C@@H]2CNC(=O)[C@H]2N)c(F)c1.
What is the InChIKey of (3S,4R)-3-amino-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one?
The InChIKey is UWHGOMCKFDRAFW-WKEGUHRASA-N. The full InChI is InChI=1S/C11H12F2N2O2/c1-17-5-2-7(12)9(8(13)3-5)6-4-15-11(16)10(6)14/h2-3,6,10H,4,14H2,1H3,(H,15,16)/t6-,10-/m0/s1.
What are the key properties of (3S,4R)-3-amino-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one?
(3S,4R)-3-amino-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one has a molecular weight of 242.22 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-amino-4-(2,6-difluoro-4-methoxyphenyl)pyrrolidin-2-one is sourced from PubChem (CID 122582947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).