(3R)-3-[(3S)-3-fluoropyrrolidin-1-yl]butan-2-one

C8H14FNO — CID 89043930

IUPAC(3R)-3-[(3S)-3-fluoropyrrolidin-1-yl]butan-2-one
SMILESCC(=O)[C@@H](C)N1CC[C@H](F)C1
InChIInChI=1S/C8H14FNO/c1-6(7(2)11)10-4-3-8(9)5-10/h6,8H,3-5H2,1-2H3/t6-,8+/m1/s1
InChIKeyOMRPNNKFEXMWED-SVRRBLITSA-N
MW159.20 g/mol
LogP1.01
Rot. Bonds2

About (3R)-3-[(3S)-3-fluoropyrrolidin-1-yl]butan-2-one

(3R)-3-[(3S)-3-fluoropyrrolidin-1-yl]butan-2-one (PubChem CID 89043930) has the molecular formula C8H14FNO and a molecular weight of 159.20 g/mol. Its IUPAC name is (3R)-3-[(3S)-3-fluoropyrrolidin-1-yl]butan-2-one.

Molecular Properties

Compound Name(3R)-3-[(3S)-3-fluoropyrrolidin-1-yl]butan-2-one
PubChem CID89043930
Molecular FormulaC8H14FNO
Molecular Weight159.20 g/mol
Exact Mass159.11
IUPAC Name(3R)-3-[(3S)-3-fluoropyrrolidin-1-yl]butan-2-one
SMILESCC(=O)[C@@H](C)N1CC[C@H](F)C1
InChIInChI=1S/C8H14FNO/c1-6(7(2)11)10-4-3-8(9)5-10/h6,8H,3-5H2,1-2H3/t6-,8+/m1/s1
InChIKeyOMRPNNKFEXMWED-SVRRBLITSA-N
XLogP1.01
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.20
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3S)-3-fluoropyrrolidin-1-yl]butan-2-one?
The IUPAC name of (3R)-3-[(3S)-3-fluoropyrrolidin-1-yl]butan-2-one (CID 89043930) is (3R)-3-[(3S)-3-fluoropyrrolidin-1-yl]butan-2-one.
What is the SMILES notation for (3R)-3-[(3S)-3-fluoropyrrolidin-1-yl]butan-2-one?
The canonical SMILES for (3R)-3-[(3S)-3-fluoropyrrolidin-1-yl]butan-2-one is CC(=O)[C@@H](C)N1CC[C@H](F)C1.
What is the InChIKey of (3R)-3-[(3S)-3-fluoropyrrolidin-1-yl]butan-2-one?
The InChIKey is OMRPNNKFEXMWED-SVRRBLITSA-N. The full InChI is InChI=1S/C8H14FNO/c1-6(7(2)11)10-4-3-8(9)5-10/h6,8H,3-5H2,1-2H3/t6-,8+/m1/s1.
What are the key properties of (3R)-3-[(3S)-3-fluoropyrrolidin-1-yl]butan-2-one?
(3R)-3-[(3S)-3-fluoropyrrolidin-1-yl]butan-2-one has a molecular weight of 159.20 g/mol, XLogP of 1.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3S)-3-fluoropyrrolidin-1-yl]butan-2-one is sourced from PubChem (CID 89043930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).