(4S)-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenylpyrrolidin-2-one

C28H42N2O3 — CID 139369775

IUPAC(4S)-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenylpyrrolidin-2-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2C[C@H](c3ccccc3)CC2=O)C(C)(C)C1
InChIInChI=1S/C28H42N2O3/c1-21(16-22-10-6-4-7-11-22)26(32)29-15-14-28(33,27(2,3)19-29)20-30-18-24(17-25(30)31)23-12-8-5-9-13-23/h5,8-9,12-13,21-22,24,33H,4,6-7,10-11,14-20H2,1-3H3/t21-,24-,28?/m1/s1
InChIKeyFWVCCIREXASRFD-OWWYDEOISA-N
MW454.66 g/mol
LogP4.60
Rot. Bonds6

About (4S)-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenylpyrrolidin-2-one

(4S)-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenylpyrrolidin-2-one (PubChem CID 139369775) has the molecular formula C28H42N2O3 and a molecular weight of 454.66 g/mol. Its IUPAC name is (4S)-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenylpyrrolidin-2-one.

Molecular Properties

Compound Name(4S)-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenylpyrrolidin-2-one
PubChem CID139369775
Molecular FormulaC28H42N2O3
Molecular Weight454.66 g/mol
Exact Mass454.32
IUPAC Name(4S)-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenylpyrrolidin-2-one
SMILESC[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2C[C@H](c3ccccc3)CC2=O)C(C)(C)C1
InChIInChI=1S/C28H42N2O3/c1-21(16-22-10-6-4-7-11-22)26(32)29-15-14-28(33,27(2,3)19-29)20-30-18-24(17-25(30)31)23-12-8-5-9-13-23/h5,8-9,12-13,21-22,24,33H,4,6-7,10-11,14-20H2,1-3H3/t21-,24-,28?/m1/s1
InChIKeyFWVCCIREXASRFD-OWWYDEOISA-N
XLogP4.60
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.66
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenylpyrrolidin-2-one?
The IUPAC name of (4S)-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenylpyrrolidin-2-one (CID 139369775) is (4S)-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenylpyrrolidin-2-one.
What is the SMILES notation for (4S)-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenylpyrrolidin-2-one?
The canonical SMILES for (4S)-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenylpyrrolidin-2-one is C[C@H](CC1CCCCC1)C(=O)N1CCC(O)(CN2C[C@H](c3ccccc3)CC2=O)C(C)(C)C1.
What is the InChIKey of (4S)-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenylpyrrolidin-2-one?
The InChIKey is FWVCCIREXASRFD-OWWYDEOISA-N. The full InChI is InChI=1S/C28H42N2O3/c1-21(16-22-10-6-4-7-11-22)26(32)29-15-14-28(33,27(2,3)19-29)20-30-18-24(17-25(30)31)23-12-8-5-9-13-23/h5,8-9,12-13,21-22,24,33H,4,6-7,10-11,14-20H2,1-3H3/t21-,24-,28?/m1/s1.
What are the key properties of (4S)-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenylpyrrolidin-2-one?
(4S)-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenylpyrrolidin-2-one has a molecular weight of 454.66 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-[[1-[(2R)-3-cyclohexyl-2-methylpropanoyl]-4-hydroxy-3,3-dimethylpiperidin-4-yl]methyl]-4-phenylpyrrolidin-2-one is sourced from PubChem (CID 139369775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).