(3S,4S,5R)-4,5-diethyl-3-fluoropyrrolidin-2-one

C8H14FNO — CID 139386195

IUPAC(3S,4S,5R)-4,5-diethyl-3-fluoropyrrolidin-2-one
SMILESCC[C@@H]1[C@H](F)C(=O)N[C@@H]1CC
InChIInChI=1S/C8H14FNO/c1-3-5-6(4-2)10-8(11)7(5)9/h5-7H,3-4H2,1-2H3,(H,10,11)/t5-,6+,7-/m0/s1
InChIKeyIPSHCHQOQDDINE-XVMARJQXSA-N
MW159.20 g/mol
LogP1.26
Rot. Bonds2

About (3S,4S,5R)-4,5-diethyl-3-fluoropyrrolidin-2-one

(3S,4S,5R)-4,5-diethyl-3-fluoropyrrolidin-2-one (PubChem CID 139386195) has the molecular formula C8H14FNO and a molecular weight of 159.20 g/mol. Its IUPAC name is (3S,4S,5R)-4,5-diethyl-3-fluoropyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S,5R)-4,5-diethyl-3-fluoropyrrolidin-2-one
PubChem CID139386195
Molecular FormulaC8H14FNO
Molecular Weight159.20 g/mol
Exact Mass159.11
IUPAC Name(3S,4S,5R)-4,5-diethyl-3-fluoropyrrolidin-2-one
SMILESCC[C@@H]1[C@H](F)C(=O)N[C@@H]1CC
InChIInChI=1S/C8H14FNO/c1-3-5-6(4-2)10-8(11)7(5)9/h5-7H,3-4H2,1-2H3,(H,10,11)/t5-,6+,7-/m0/s1
InChIKeyIPSHCHQOQDDINE-XVMARJQXSA-N
XLogP1.26
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.20
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S,4S,5R)-4,5-diethyl-3-fluoropyrrolidin-2-one?
The IUPAC name of (3S,4S,5R)-4,5-diethyl-3-fluoropyrrolidin-2-one (CID 139386195) is (3S,4S,5R)-4,5-diethyl-3-fluoropyrrolidin-2-one.
What is the SMILES notation for (3S,4S,5R)-4,5-diethyl-3-fluoropyrrolidin-2-one?
The canonical SMILES for (3S,4S,5R)-4,5-diethyl-3-fluoropyrrolidin-2-one is CC[C@@H]1[C@H](F)C(=O)N[C@@H]1CC.
What is the InChIKey of (3S,4S,5R)-4,5-diethyl-3-fluoropyrrolidin-2-one?
The InChIKey is IPSHCHQOQDDINE-XVMARJQXSA-N. The full InChI is InChI=1S/C8H14FNO/c1-3-5-6(4-2)10-8(11)7(5)9/h5-7H,3-4H2,1-2H3,(H,10,11)/t5-,6+,7-/m0/s1.
What are the key properties of (3S,4S,5R)-4,5-diethyl-3-fluoropyrrolidin-2-one?
(3S,4S,5R)-4,5-diethyl-3-fluoropyrrolidin-2-one has a molecular weight of 159.20 g/mol, XLogP of 1.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S,5R)-4,5-diethyl-3-fluoropyrrolidin-2-one is sourced from PubChem (CID 139386195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).