1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one

C14H19NO3 — CID 79411304

IUPAC1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1CCC(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C14H19NO3/c1-10-4-2-3-5-11(10)6-7-14(18)15-8-12(16)13(17)9-15/h2-5,12-13,16-17H,6-9H2,1H3/t12-,13+
InChIKeyYYOGJANOHVPOMS-BETUJISGSA-N
MW249.31 g/mol
LogP0.49
Rot. Bonds3

About 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one

1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one (PubChem CID 79411304) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
PubChem CID79411304
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one
SMILESCc1ccccc1CCC(=O)N1C[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C14H19NO3/c1-10-4-2-3-5-11(10)6-7-14(18)15-8-12(16)13(17)9-15/h2-5,12-13,16-17H,6-9H2,1H3/t12-,13+
InChIKeyYYOGJANOHVPOMS-BETUJISGSA-N
XLogP0.49
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 50.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-amino-5-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one
CID 79994133
1-(3-ethyl-4-hydroxypiperidin-1-yl)-3-(2-methylphenyl)propan-1-one
CID 114509852
3-(2-methylphenyl)-1-(3-methylpiperazin-1-yl)propan-1-one
CID 65418972
1-(4-chloro-3-methylpiperidin-1-yl)-3-(2-methylphenyl)propan-1-one
CID 114683007
ethyl 4-[3-(2-methylphenyl)propanoyl]piperazine-1-carboxylate
CID 110756038
1-[3-(2-bromoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 80668955
1-(3-hydroxypiperidin-1-yl)-4-(2-methylphenyl)butan-1-one
CID 115277015
1-[4-(cyclopentanecarbonyl)-1,4-diazepan-1-yl]-3-(2-methylphenyl)propan-1-one
CID 110797863
1-[4-(1-aminoethyl)piperidin-1-yl]-3-(2-methylphenyl)propan-1-one;hydrochloride
CID 119520075
1-(3,4-dihydroxypyrrolidin-1-yl)-3-(4-methylphenyl)propan-1-one
CID 106670987
3-(2-methylphenyl)-1-[3-[(4-methyl-1,2,4-triazol-3-yl)sulfonyl]azetidin-1-yl]propan-1-one
CID 91814478
1-[(4E)-3-ethyl-4-hydroxyiminopiperidin-1-yl]-3-(2-methylphenyl)propan-1-one
CID 114509173

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one?
The IUPAC name of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one (CID 79411304) is 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one?
The canonical SMILES for 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one is Cc1ccccc1CCC(=O)N1C[C@@H](O)[C@@H](O)C1.
What is the InChIKey of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one?
The InChIKey is YYOGJANOHVPOMS-BETUJISGSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-4-2-3-5-11(10)6-7-14(18)15-8-12(16)13(17)9-15/h2-5,12-13,16-17H,6-9H2,1H3/t12-,13+.
What are the key properties of 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one?
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one has a molecular weight of 249.31 g/mol, XLogP of 0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-3-(2-methylphenyl)propan-1-one is sourced from PubChem (CID 79411304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).