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

C14H18FNO — CID 67725215

IUPAC(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylbutan-2-one
SMILESCCC(=O)[C@H](c1ccccc1)N1CC[C@H](F)C1
InChIInChI=1S/C14H18FNO/c1-2-13(17)14(11-6-4-3-5-7-11)16-9-8-12(15)10-16/h3-7,12,14H,2,8-10H2,1H3/t12-,14-/m0/s1
InChIKeyQVJWRCKMZZVXKE-JSGCOSHPSA-N
MW235.30 g/mol
LogP2.75
Rot. Bonds4

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

(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylbutan-2-one (PubChem CID 67725215) has the molecular formula C14H18FNO and a molecular weight of 235.30 g/mol. Its IUPAC name is (1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylbutan-2-one.

Molecular Properties

Compound Name(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylbutan-2-one
PubChem CID67725215
Molecular FormulaC14H18FNO
Molecular Weight235.30 g/mol
Exact Mass235.14
IUPAC Name(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylbutan-2-one
SMILESCCC(=O)[C@H](c1ccccc1)N1CC[C@H](F)C1
InChIInChI=1S/C14H18FNO/c1-2-13(17)14(11-6-4-3-5-7-11)16-9-8-12(15)10-16/h3-7,12,14H,2,8-10H2,1H3/t12-,14-/m0/s1
InChIKeyQVJWRCKMZZVXKE-JSGCOSHPSA-N
XLogP2.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.30
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylbutan-2-one
CID 163432862
2-(3-fluoropyrrolidin-1-yl)-2-phenylacetic acid
CID 68764013
(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenyl-3-sulfanylbutan-2-one
CID 129213468
1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-phenylpropan-2-one
CID 70896720
2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl fluoride
CID 89077825
2-(4-methylpiperidin-1-yl)-2-phenylacetic acid chloride
CID 53350421
ethyl 2-phenyl-2-(4-propan-2-ylpiperidin-1-yl)acetate
CID 106677310
2-(3-ethoxypiperidin-1-yl)-2-phenylacetamide
CID 47411464
N-(2-ethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetamide
CID 111333839
(3R)-1-(1-phenylpropyl)pyrrolidin-3-ol
CID 111332576
ethane;1-(4-hydroxypiperidin-1-yl)-1-phenylpropan-2-one
CID 143630259
(2S)-2-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-phenylacetamide
CID 98752121

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylbutan-2-one?
The IUPAC name of (1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylbutan-2-one (CID 67725215) is (1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylbutan-2-one.
What is the SMILES notation for (1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylbutan-2-one?
The canonical SMILES for (1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylbutan-2-one is CCC(=O)[C@H](c1ccccc1)N1CC[C@H](F)C1.
What is the InChIKey of (1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylbutan-2-one?
The InChIKey is QVJWRCKMZZVXKE-JSGCOSHPSA-N. The full InChI is InChI=1S/C14H18FNO/c1-2-13(17)14(11-6-4-3-5-7-11)16-9-8-12(15)10-16/h3-7,12,14H,2,8-10H2,1H3/t12-,14-/m0/s1.
What are the key properties of (1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylbutan-2-one?
(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylbutan-2-one has a molecular weight of 235.30 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylbutan-2-one is sourced from PubChem (CID 67725215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).