[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methyl-4-propan-2-ylphenyl)methanone

C15H21NO2 — CID 58969991

IUPAC[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methyl-4-propan-2-ylphenyl)methanone
SMILESCc1cc(C(=O)N2CC[C@H](O)C2)ccc1C(C)C
InChIInChI=1S/C15H21NO2/c1-10(2)14-5-4-12(8-11(14)3)15(18)16-7-6-13(17)9-16/h4-5,8,10,13,17H,6-7,9H2,1-3H3/t13-/m0/s1
InChIKeyCJQSKQGJNKTDHV-ZDUSSCGKSA-N
MW247.34 g/mol
LogP2.33
Rot. Bonds2

About [(3S)-3-hydroxypyrrolidin-1-yl]-(3-methyl-4-propan-2-ylphenyl)methanone

[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methyl-4-propan-2-ylphenyl)methanone (PubChem CID 58969991) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is [(3S)-3-hydroxypyrrolidin-1-yl]-(3-methyl-4-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methyl-4-propan-2-ylphenyl)methanone
PubChem CID58969991
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methyl-4-propan-2-ylphenyl)methanone
SMILESCc1cc(C(=O)N2CC[C@H](O)C2)ccc1C(C)C
InChIInChI=1S/C15H21NO2/c1-10(2)14-5-4-12(8-11(14)3)15(18)16-7-6-13(17)9-16/h4-5,8,10,13,17H,6-7,9H2,1-3H3/t13-/m0/s1
InChIKeyCJQSKQGJNKTDHV-ZDUSSCGKSA-N
XLogP2.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3-hydroxyazetidin-1-yl)-(3-methyl-4-propan-2-ylphenyl)methanone
CID 145367102
(4-hydroxy-3-methylphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 59238538
(3-fluoro-4-methylphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66262037
[(3S)-3-hydroxypyrrolidin-1-yl]-[4-methyl-3-(trifluoromethyl)phenyl]methanone
CID 143518855
[(3R)-3-hydroxypyrrolidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 66262351
(3-hydroxypyrrolidin-1-yl)-(1-methylindol-6-yl)methanone
CID 112530732
(3,4-dichlorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261191
(3-hydroxyazetidin-1-yl)-(4-hydroxy-3-methylphenyl)methanone
CID 103957501
1-(4-hydroxypiperidin-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one
CID 110895183
(3-chloro-4-hydroxyphenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918769
(3-chloro-4-methylphenyl)-[(3S)-3-hydroxypiperidin-1-yl]methanone
CID 107224293
(4-butan-2-yloxyphenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 111825794

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-(3-methyl-4-propan-2-ylphenyl)methanone?
The IUPAC name of [(3S)-3-hydroxypyrrolidin-1-yl]-(3-methyl-4-propan-2-ylphenyl)methanone (CID 58969991) is [(3S)-3-hydroxypyrrolidin-1-yl]-(3-methyl-4-propan-2-ylphenyl)methanone.
What is the SMILES notation for [(3S)-3-hydroxypyrrolidin-1-yl]-(3-methyl-4-propan-2-ylphenyl)methanone?
The canonical SMILES for [(3S)-3-hydroxypyrrolidin-1-yl]-(3-methyl-4-propan-2-ylphenyl)methanone is Cc1cc(C(=O)N2CC[C@H](O)C2)ccc1C(C)C.
What is the InChIKey of [(3S)-3-hydroxypyrrolidin-1-yl]-(3-methyl-4-propan-2-ylphenyl)methanone?
The InChIKey is CJQSKQGJNKTDHV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21NO2/c1-10(2)14-5-4-12(8-11(14)3)15(18)16-7-6-13(17)9-16/h4-5,8,10,13,17H,6-7,9H2,1-3H3/t13-/m0/s1.
What are the key properties of [(3S)-3-hydroxypyrrolidin-1-yl]-(3-methyl-4-propan-2-ylphenyl)methanone?
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methyl-4-propan-2-ylphenyl)methanone has a molecular weight of 247.34 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-hydroxypyrrolidin-1-yl]-(3-methyl-4-propan-2-ylphenyl)methanone is sourced from PubChem (CID 58969991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).