3-(4-tert-butylphenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one

C17H25NO2 — CID 111561168

IUPAC3-(4-tert-butylphenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCC(C)(C)c1ccc(CCC(=O)N2CC[C@@H](O)C2)cc1
InChIInChI=1S/C17H25NO2/c1-17(2,3)14-7-4-13(5-8-14)6-9-16(20)18-11-10-15(19)12-18/h4-5,7-8,15,19H,6,9-12H2,1-3H3/t15-/m1/s1
InChIKeyQAMQIIZFIPDTSI-OAHLLOKOSA-N
MW275.39 g/mol
LogP2.51
Rot. Bonds3

About 3-(4-tert-butylphenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one

3-(4-tert-butylphenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one (PubChem CID 111561168) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-(4-tert-butylphenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-tert-butylphenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
PubChem CID111561168
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3-(4-tert-butylphenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one
SMILESCC(C)(C)c1ccc(CCC(=O)N2CC[C@@H](O)C2)cc1
InChIInChI=1S/C17H25NO2/c1-17(2,3)14-7-4-13(5-8-14)6-9-16(20)18-11-10-15(19)12-18/h4-5,7-8,15,19H,6,9-12H2,1-3H3/t15-/m1/s1
InChIKeyQAMQIIZFIPDTSI-OAHLLOKOSA-N
XLogP2.51
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-hydroxypyrrolidin-1-yl)-3-(4-methoxyphenyl)propan-1-one
CID 62917256
3-(4-tert-butylphenyl)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)propan-1-one
CID 119636026
1-(4-hydroxypiperidin-1-yl)-3-[4-(trifluoromethyl)phenyl]propan-1-one
CID 111108326
3-(4-tert-butylphenyl)-1-[4-(1-hydroxyethyl)piperidin-1-yl]propan-1-one
CID 112537676
3-(4-tert-butylphenyl)-1-[4-(methylaminomethyl)piperidin-1-yl]propan-1-one
CID 119543706
1-[(3R)-3-hydroxypyrrolidin-1-yl]-5-(4-methylphenyl)pentan-1-one
CID 111561727
3-(4-tert-butylphenyl)-1-(1,1-dioxo-1,4-thiazinan-4-yl)propan-1-one
CID 110721422
N-[1-[3-(4-tert-butylphenyl)propanoyl]piperidin-4-yl]methanesulfonamide
CID 55484384
1-[(3S)-3-hydroxypiperidin-1-yl]-3-pyridin-4-ylpropan-1-one
CID 107224305
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 103900134
(4-tert-butylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 58949513
3-(1,3-benzodioxol-5-yl)-1-[(3S)-3-hydroxypyrrolidin-1-yl]propan-1-one
CID 79029482

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butylphenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-tert-butylphenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one (CID 111561168) is 3-(4-tert-butylphenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-tert-butylphenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-tert-butylphenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one is CC(C)(C)c1ccc(CCC(=O)N2CC[C@@H](O)C2)cc1.
What is the InChIKey of 3-(4-tert-butylphenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one?
The InChIKey is QAMQIIZFIPDTSI-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H25NO2/c1-17(2,3)14-7-4-13(5-8-14)6-9-16(20)18-11-10-15(19)12-18/h4-5,7-8,15,19H,6,9-12H2,1-3H3/t15-/m1/s1.
What are the key properties of 3-(4-tert-butylphenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one?
3-(4-tert-butylphenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one has a molecular weight of 275.39 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butylphenyl)-1-[(3R)-3-hydroxypyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 111561168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).