(3S,4S)-3-[(S)-hydroxy-(3-hydroxyphenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one

C18H19NO3 — CID 139680858

IUPAC(3S,4S)-3-[(S)-hydroxy-(3-hydroxyphenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C[C@H](c2ccccc2)[C@@H]([C@H](O)c2cccc(O)c2)C1=O
InChIInChI=1S/C18H19NO3/c1-19-11-15(12-6-3-2-4-7-12)16(18(19)22)17(21)13-8-5-9-14(20)10-13/h2-10,15-17,20-21H,11H2,1H3/t15-,16+,17-/m1/s1
InChIKeyXGINAHRJMUGQAE-IXDOHACOSA-N
MW297.35 g/mol
LogP2.30
Rot. Bonds3

About (3S,4S)-3-[(S)-hydroxy-(3-hydroxyphenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one

(3S,4S)-3-[(S)-hydroxy-(3-hydroxyphenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one (PubChem CID 139680858) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is (3S,4S)-3-[(S)-hydroxy-(3-hydroxyphenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S)-3-[(S)-hydroxy-(3-hydroxyphenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
PubChem CID139680858
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name(3S,4S)-3-[(S)-hydroxy-(3-hydroxyphenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one
SMILESCN1C[C@H](c2ccccc2)[C@@H]([C@H](O)c2cccc(O)c2)C1=O
InChIInChI=1S/C18H19NO3/c1-19-11-15(12-6-3-2-4-7-12)16(18(19)22)17(21)13-8-5-9-14(20)10-13/h2-10,15-17,20-21H,11H2,1H3/t15-,16+,17-/m1/s1
InChIKeyXGINAHRJMUGQAE-IXDOHACOSA-N
XLogP2.30
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(S)-hydroxy-(3-hydroxyphenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The IUPAC name of (3S,4S)-3-[(S)-hydroxy-(3-hydroxyphenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one (CID 139680858) is (3S,4S)-3-[(S)-hydroxy-(3-hydroxyphenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one.
What is the SMILES notation for (3S,4S)-3-[(S)-hydroxy-(3-hydroxyphenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The canonical SMILES for (3S,4S)-3-[(S)-hydroxy-(3-hydroxyphenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one is CN1C[C@H](c2ccccc2)[C@@H]([C@H](O)c2cccc(O)c2)C1=O.
What is the InChIKey of (3S,4S)-3-[(S)-hydroxy-(3-hydroxyphenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
The InChIKey is XGINAHRJMUGQAE-IXDOHACOSA-N. The full InChI is InChI=1S/C18H19NO3/c1-19-11-15(12-6-3-2-4-7-12)16(18(19)22)17(21)13-8-5-9-14(20)10-13/h2-10,15-17,20-21H,11H2,1H3/t15-,16+,17-/m1/s1.
What are the key properties of (3S,4S)-3-[(S)-hydroxy-(3-hydroxyphenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one?
(3S,4S)-3-[(S)-hydroxy-(3-hydroxyphenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one has a molecular weight of 297.35 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(S)-hydroxy-(3-hydroxyphenyl)methyl]-1-methyl-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 139680858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).