(3S)-1-(4-chloro-3-fluorophenyl)-3-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]pyrrolidin-2-one

C16H20ClFN2O2 — CID 129378853

IUPAC(3S)-1-(4-chloro-3-fluorophenyl)-3-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]pyrrolidin-2-one
SMILESCN(C[C@H]1CCOC1)[C@H]1CCN(c2ccc(Cl)c(F)c2)C1=O
InChIInChI=1S/C16H20ClFN2O2/c1-19(9-11-5-7-22-10-11)15-4-6-20(16(15)21)12-2-3-13(17)14(18)8-12/h2-3,8,11,15H,4-7,9-10H2,1H3/t11-,15+/m1/s1
InChIKeyQOTLJDDOOGQCBJ-ABAIWWIYSA-N
MW326.80 g/mol
LogP2.55
Rot. Bonds4

About (3S)-1-(4-chloro-3-fluorophenyl)-3-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]pyrrolidin-2-one

(3S)-1-(4-chloro-3-fluorophenyl)-3-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]pyrrolidin-2-one (PubChem CID 129378853) has the molecular formula C16H20ClFN2O2 and a molecular weight of 326.80 g/mol. Its IUPAC name is (3S)-1-(4-chloro-3-fluorophenyl)-3-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]pyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-1-(4-chloro-3-fluorophenyl)-3-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]pyrrolidin-2-one
PubChem CID129378853
Molecular FormulaC16H20ClFN2O2
Molecular Weight326.80 g/mol
Exact Mass326.12
IUPAC Name(3S)-1-(4-chloro-3-fluorophenyl)-3-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]pyrrolidin-2-one
SMILESCN(C[C@H]1CCOC1)[C@H]1CCN(c2ccc(Cl)c(F)c2)C1=O
InChIInChI=1S/C16H20ClFN2O2/c1-19(9-11-5-7-22-10-11)15-4-6-20(16(15)21)12-2-3-13(17)14(18)8-12/h2-3,8,11,15H,4-7,9-10H2,1H3/t11-,15+/m1/s1
InChIKeyQOTLJDDOOGQCBJ-ABAIWWIYSA-N
XLogP2.55
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.80
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 97339113
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Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-chloro-3-fluorophenyl)-3-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]pyrrolidin-2-one?
The IUPAC name of (3S)-1-(4-chloro-3-fluorophenyl)-3-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]pyrrolidin-2-one (CID 129378853) is (3S)-1-(4-chloro-3-fluorophenyl)-3-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]pyrrolidin-2-one.
What is the SMILES notation for (3S)-1-(4-chloro-3-fluorophenyl)-3-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]pyrrolidin-2-one?
The canonical SMILES for (3S)-1-(4-chloro-3-fluorophenyl)-3-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]pyrrolidin-2-one is CN(C[C@H]1CCOC1)[C@H]1CCN(c2ccc(Cl)c(F)c2)C1=O.
What is the InChIKey of (3S)-1-(4-chloro-3-fluorophenyl)-3-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]pyrrolidin-2-one?
The InChIKey is QOTLJDDOOGQCBJ-ABAIWWIYSA-N. The full InChI is InChI=1S/C16H20ClFN2O2/c1-19(9-11-5-7-22-10-11)15-4-6-20(16(15)21)12-2-3-13(17)14(18)8-12/h2-3,8,11,15H,4-7,9-10H2,1H3/t11-,15+/m1/s1.
What are the key properties of (3S)-1-(4-chloro-3-fluorophenyl)-3-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]pyrrolidin-2-one?
(3S)-1-(4-chloro-3-fluorophenyl)-3-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]pyrrolidin-2-one has a molecular weight of 326.80 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-chloro-3-fluorophenyl)-3-[methyl-[[(3R)-oxolan-3-yl]methyl]amino]pyrrolidin-2-one is sourced from PubChem (CID 129378853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).