(4S)-4-(2,2-difluoroethenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-2-one

C14H15F2NO3 — CID 162582964

IUPAC(4S)-4-(2,2-difluoroethenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CN2C[C@H](C=C(F)F)CC2=O)c(O)c1
InChIInChI=1S/C14H15F2NO3/c1-20-11-3-2-10(12(18)6-11)8-17-7-9(4-13(15)16)5-14(17)19/h2-4,6,9,18H,5,7-8H2,1H3/t9-/m1/s1
InChIKeySVBCAEXNRJPCMG-SECBINFHSA-N
MW283.27 g/mol
LogP2.53
Rot. Bonds4

About (4S)-4-(2,2-difluoroethenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-2-one

(4S)-4-(2,2-difluoroethenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-2-one (PubChem CID 162582964) has the molecular formula C14H15F2NO3 and a molecular weight of 283.27 g/mol. Its IUPAC name is (4S)-4-(2,2-difluoroethenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-4-(2,2-difluoroethenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-2-one
PubChem CID162582964
Molecular FormulaC14H15F2NO3
Molecular Weight283.27 g/mol
Exact Mass283.10
IUPAC Name(4S)-4-(2,2-difluoroethenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-2-one
SMILESCOc1ccc(CN2C[C@H](C=C(F)F)CC2=O)c(O)c1
InChIInChI=1S/C14H15F2NO3/c1-20-11-3-2-10(12(18)6-11)8-17-7-9(4-13(15)16)5-14(17)19/h2-4,6,9,18H,5,7-8H2,1H3/t9-/m1/s1
InChIKeySVBCAEXNRJPCMG-SECBINFHSA-N
XLogP2.53
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.27
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,2-difluoroethenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-2-one?
The IUPAC name of (4S)-4-(2,2-difluoroethenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-2-one (CID 162582964) is (4S)-4-(2,2-difluoroethenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-2-one.
What is the SMILES notation for (4S)-4-(2,2-difluoroethenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-2-one?
The canonical SMILES for (4S)-4-(2,2-difluoroethenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-2-one is COc1ccc(CN2C[C@H](C=C(F)F)CC2=O)c(O)c1.
What is the InChIKey of (4S)-4-(2,2-difluoroethenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-2-one?
The InChIKey is SVBCAEXNRJPCMG-SECBINFHSA-N. The full InChI is InChI=1S/C14H15F2NO3/c1-20-11-3-2-10(12(18)6-11)8-17-7-9(4-13(15)16)5-14(17)19/h2-4,6,9,18H,5,7-8H2,1H3/t9-/m1/s1.
What are the key properties of (4S)-4-(2,2-difluoroethenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-2-one?
(4S)-4-(2,2-difluoroethenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-2-one has a molecular weight of 283.27 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,2-difluoroethenyl)-1-[(2-hydroxy-4-methoxyphenyl)methyl]pyrrolidin-2-one is sourced from PubChem (CID 162582964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).