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

C14H19NO2 — CID 163432862

IUPAC1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylbutan-2-one
SMILESCCC(=O)C(c1ccccc1)N1CC[C@H](O)C1
InChIInChI=1S/C14H19NO2/c1-2-13(17)14(11-6-4-3-5-7-11)15-9-8-12(16)10-15/h3-7,12,14,16H,2,8-10H2,1H3/t12-,14?/m0/s1
InChIKeyARZOQKBUPQEEMK-NBFOIZRFSA-N
MW233.31 g/mol
LogP1.77
Rot. Bonds4

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

1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylbutan-2-one (PubChem CID 163432862) has the molecular formula C14H19NO2 and a molecular weight of 233.31 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylbutan-2-one.

Molecular Properties

Compound Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylbutan-2-one
PubChem CID163432862
Molecular FormulaC14H19NO2
Molecular Weight233.31 g/mol
Exact Mass233.14
IUPAC Name1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylbutan-2-one
SMILESCCC(=O)C(c1ccccc1)N1CC[C@H](O)C1
InChIInChI=1S/C14H19NO2/c1-2-13(17)14(11-6-4-3-5-7-11)15-9-8-12(16)10-15/h3-7,12,14,16H,2,8-10H2,1H3/t12-,14?/m0/s1
InChIKeyARZOQKBUPQEEMK-NBFOIZRFSA-N
XLogP1.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-phenylbutan-2-one
CID 67725215
1-[(3R)-3-hydroxypyrrolidin-1-yl]-1-phenylpropan-2-one
CID 70896720
2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetyl fluoride
CID 89077825
(3R)-1-(1-phenylpropyl)pyrrolidin-3-ol
CID 111332576
N-(2-ethoxyphenyl)-2-[(3S)-3-hydroxypyrrolidin-1-yl]-2-phenylacetamide
CID 111333839
1-[(1S)-1-phenylethyl]pyrrolidin-3-ol
CID 69382807
ethane;1-(4-hydroxypiperidin-1-yl)-1-phenylpropan-2-one
CID 143630259
1-(2-amino-1-phenylethyl)pyrrolidin-3-ol
CID 62941324
2-(3-fluoropyrrolidin-1-yl)-2-phenylacetic acid
CID 68764013
N-(2-ethoxyphenyl)-2-(3-hydroxypiperidin-1-yl)-2-phenylacetamide
CID 18083515
2-[(3R)-3-hydroxypyrrolidin-1-yl]-N-(2-methoxy-5-methylphenyl)-2-phenylacetamide
CID 111332556
2-(4-hydroxypiperidin-1-yl)-2-phenyl-1-piperidin-1-ylethanone
CID 43013126

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylbutan-2-one?
The IUPAC name of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylbutan-2-one (CID 163432862) is 1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylbutan-2-one.
What is the SMILES notation for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylbutan-2-one?
The canonical SMILES for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylbutan-2-one is CCC(=O)C(c1ccccc1)N1CC[C@H](O)C1.
What is the InChIKey of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylbutan-2-one?
The InChIKey is ARZOQKBUPQEEMK-NBFOIZRFSA-N. The full InChI is InChI=1S/C14H19NO2/c1-2-13(17)14(11-6-4-3-5-7-11)15-9-8-12(16)10-15/h3-7,12,14,16H,2,8-10H2,1H3/t12-,14?/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylbutan-2-one?
1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylbutan-2-one has a molecular weight of 233.31 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxypyrrolidin-1-yl]-1-phenylbutan-2-one is sourced from PubChem (CID 163432862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).