(3S)-3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one

C19H28N2O2 — CID 97220174

IUPAC(3S)-3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one
SMILESCc1ccccc1C1(O)CCN([C@H]2CCN(C(C)C)C2=O)CC1
InChIInChI=1S/C19H28N2O2/c1-14(2)21-11-8-17(18(21)22)20-12-9-19(23,10-13-20)16-7-5-4-6-15(16)3/h4-7,14,17,23H,8-13H2,1-3H3/t17-/m0/s1
InChIKeyGIRLBIFUXJIRTG-KRWDZBQOSA-N
MW316.44 g/mol
LogP2.29
Rot. Bonds3

About (3S)-3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one

(3S)-3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one (PubChem CID 97220174) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is (3S)-3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S)-3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one
PubChem CID97220174
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Name(3S)-3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one
SMILESCc1ccccc1C1(O)CCN([C@H]2CCN(C(C)C)C2=O)CC1
InChIInChI=1S/C19H28N2O2/c1-14(2)21-11-8-17(18(21)22)20-12-9-19(23,10-13-20)16-7-5-4-6-15(16)3/h4-7,14,17,23H,8-13H2,1-3H3/t17-/m0/s1
InChIKeyGIRLBIFUXJIRTG-KRWDZBQOSA-N
XLogP2.29
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one?
The IUPAC name of (3S)-3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one (CID 97220174) is (3S)-3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for (3S)-3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for (3S)-3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one is Cc1ccccc1C1(O)CCN([C@H]2CCN(C(C)C)C2=O)CC1.
What is the InChIKey of (3S)-3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one?
The InChIKey is GIRLBIFUXJIRTG-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28N2O2/c1-14(2)21-11-8-17(18(21)22)20-12-9-19(23,10-13-20)16-7-5-4-6-15(16)3/h4-7,14,17,23H,8-13H2,1-3H3/t17-/m0/s1.
What are the key properties of (3S)-3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one?
(3S)-3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one has a molecular weight of 316.44 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[4-hydroxy-4-(2-methylphenyl)piperidin-1-yl]-1-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 97220174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).