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

C16H20ClFN2O2 — CID 154844054

IUPAC3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-1-ethylpyrrolidin-2-one
SMILESCCN1CCC(N[C@@H]2CCO[C@H]2c2ccc(Cl)c(F)c2)C1=O
InChIInChI=1S/C16H20ClFN2O2/c1-2-20-7-5-14(16(20)21)19-13-6-8-22-15(13)10-3-4-11(17)12(18)9-10/h3-4,9,13-15,19H,2,5-8H2,1H3/t13-,14?,15+/m1/s1
InChIKeyZCPYJQFIGCQMLZ-LOWNFYCTSA-N
MW326.80 g/mol
LogP2.52
Rot. Bonds4

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

3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-1-ethylpyrrolidin-2-one (PubChem CID 154844054) has the molecular formula C16H20ClFN2O2 and a molecular weight of 326.80 g/mol. Its IUPAC name is 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-1-ethylpyrrolidin-2-one.

Molecular Properties

Compound Name3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-1-ethylpyrrolidin-2-one
PubChem CID154844054
Molecular FormulaC16H20ClFN2O2
Molecular Weight326.80 g/mol
Exact Mass326.12
IUPAC Name3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-1-ethylpyrrolidin-2-one
SMILESCCN1CCC(N[C@@H]2CCO[C@H]2c2ccc(Cl)c(F)c2)C1=O
InChIInChI=1S/C16H20ClFN2O2/c1-2-20-7-5-14(16(20)21)19-13-6-8-22-15(13)10-3-4-11(17)12(18)9-10/h3-4,9,13-15,19H,2,5-8H2,1H3/t13-,14?,15+/m1/s1
InChIKeyZCPYJQFIGCQMLZ-LOWNFYCTSA-N
XLogP2.52
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.80
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-1-ethylpyrrolidin-2-one?
The IUPAC name of 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-1-ethylpyrrolidin-2-one (CID 154844054) is 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-1-ethylpyrrolidin-2-one.
What is the SMILES notation for 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-1-ethylpyrrolidin-2-one?
The canonical SMILES for 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-1-ethylpyrrolidin-2-one is CCN1CCC(N[C@@H]2CCO[C@H]2c2ccc(Cl)c(F)c2)C1=O.
What is the InChIKey of 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-1-ethylpyrrolidin-2-one?
The InChIKey is ZCPYJQFIGCQMLZ-LOWNFYCTSA-N. The full InChI is InChI=1S/C16H20ClFN2O2/c1-2-20-7-5-14(16(20)21)19-13-6-8-22-15(13)10-3-4-11(17)12(18)9-10/h3-4,9,13-15,19H,2,5-8H2,1H3/t13-,14?,15+/m1/s1.
What are the key properties of 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-1-ethylpyrrolidin-2-one?
3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-1-ethylpyrrolidin-2-one has a molecular weight of 326.80 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S,3R)-2-(4-chloro-3-fluorophenyl)oxolan-3-yl]amino]-1-ethylpyrrolidin-2-one is sourced from PubChem (CID 154844054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).