(3R,4S)-1-benzyl-4-(fluoromethyl)-3-hydroxypyrrolidin-2-one

C12H14FNO2 — CID 137480540

IUPAC(3R,4S)-1-benzyl-4-(fluoromethyl)-3-hydroxypyrrolidin-2-one
SMILESO=C1[C@H](O)[C@@H](CF)CN1Cc1ccccc1
InChIInChI=1S/C12H14FNO2/c13-6-10-8-14(12(16)11(10)15)7-9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2/t10-,11+/m0/s1
InChIKeyCHCABJRPVHKXTA-WDEREUQCSA-N
MW223.25 g/mol
LogP0.98
Rot. Bonds3

About (3R,4S)-1-benzyl-4-(fluoromethyl)-3-hydroxypyrrolidin-2-one

(3R,4S)-1-benzyl-4-(fluoromethyl)-3-hydroxypyrrolidin-2-one (PubChem CID 137480540) has the molecular formula C12H14FNO2 and a molecular weight of 223.25 g/mol. Its IUPAC name is (3R,4S)-1-benzyl-4-(fluoromethyl)-3-hydroxypyrrolidin-2-one.

Molecular Properties

Compound Name(3R,4S)-1-benzyl-4-(fluoromethyl)-3-hydroxypyrrolidin-2-one
PubChem CID137480540
Molecular FormulaC12H14FNO2
Molecular Weight223.25 g/mol
Exact Mass223.10
IUPAC Name(3R,4S)-1-benzyl-4-(fluoromethyl)-3-hydroxypyrrolidin-2-one
SMILESO=C1[C@H](O)[C@@H](CF)CN1Cc1ccccc1
InChIInChI=1S/C12H14FNO2/c13-6-10-8-14(12(16)11(10)15)7-9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2/t10-,11+/m0/s1
InChIKeyCHCABJRPVHKXTA-WDEREUQCSA-N
XLogP0.98
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-benzyl-4-(fluoromethyl)-3-hydroxypyrrolidin-2-one?
The IUPAC name of (3R,4S)-1-benzyl-4-(fluoromethyl)-3-hydroxypyrrolidin-2-one (CID 137480540) is (3R,4S)-1-benzyl-4-(fluoromethyl)-3-hydroxypyrrolidin-2-one.
What is the SMILES notation for (3R,4S)-1-benzyl-4-(fluoromethyl)-3-hydroxypyrrolidin-2-one?
The canonical SMILES for (3R,4S)-1-benzyl-4-(fluoromethyl)-3-hydroxypyrrolidin-2-one is O=C1[C@H](O)[C@@H](CF)CN1Cc1ccccc1.
What is the InChIKey of (3R,4S)-1-benzyl-4-(fluoromethyl)-3-hydroxypyrrolidin-2-one?
The InChIKey is CHCABJRPVHKXTA-WDEREUQCSA-N. The full InChI is InChI=1S/C12H14FNO2/c13-6-10-8-14(12(16)11(10)15)7-9-4-2-1-3-5-9/h1-5,10-11,15H,6-8H2/t10-,11+/m0/s1.
What are the key properties of (3R,4S)-1-benzyl-4-(fluoromethyl)-3-hydroxypyrrolidin-2-one?
(3R,4S)-1-benzyl-4-(fluoromethyl)-3-hydroxypyrrolidin-2-one has a molecular weight of 223.25 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-benzyl-4-(fluoromethyl)-3-hydroxypyrrolidin-2-one is sourced from PubChem (CID 137480540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).