5-methyl-1-[4-[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]phenyl]pyrrolidin-2-one

C21H33N3O — CID 46986888

IUPAC5-methyl-1-[4-[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]phenyl]pyrrolidin-2-one
SMILESCC(C)[C@@H](C)NC1CCN(c2ccc(N3C(=O)CCC3C)cc2)CC1
InChIInChI=1S/C21H33N3O/c1-15(2)17(4)22-18-11-13-23(14-12-18)19-6-8-20(9-7-19)24-16(3)5-10-21(24)25/h6-9,15-18,22H,5,10-14H2,1-4H3/t16?,17-/m1/s1
InChIKeyXLGRDSGJCNCQGY-ZYMOGRSISA-N
MW343.52 g/mol
LogP3.80
Rot. Bonds5

About 5-methyl-1-[4-[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]phenyl]pyrrolidin-2-one

5-methyl-1-[4-[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]phenyl]pyrrolidin-2-one (PubChem CID 46986888) has the molecular formula C21H33N3O and a molecular weight of 343.52 g/mol. Its IUPAC name is 5-methyl-1-[4-[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name5-methyl-1-[4-[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]phenyl]pyrrolidin-2-one
PubChem CID46986888
Molecular FormulaC21H33N3O
Molecular Weight343.52 g/mol
Exact Mass343.26
IUPAC Name5-methyl-1-[4-[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]phenyl]pyrrolidin-2-one
SMILESCC(C)[C@@H](C)NC1CCN(c2ccc(N3C(=O)CCC3C)cc2)CC1
InChIInChI=1S/C21H33N3O/c1-15(2)17(4)22-18-11-13-23(14-12-18)19-6-8-20(9-7-19)24-16(3)5-10-21(24)25/h6-9,15-18,22H,5,10-14H2,1-4H3/t16?,17-/m1/s1
InChIKeyXLGRDSGJCNCQGY-ZYMOGRSISA-N
XLogP3.80
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.52
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[4-[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]phenyl]pyrrolidin-2-one?
The IUPAC name of 5-methyl-1-[4-[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]phenyl]pyrrolidin-2-one (CID 46986888) is 5-methyl-1-[4-[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 5-methyl-1-[4-[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 5-methyl-1-[4-[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]phenyl]pyrrolidin-2-one is CC(C)[C@@H](C)NC1CCN(c2ccc(N3C(=O)CCC3C)cc2)CC1.
What is the InChIKey of 5-methyl-1-[4-[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]phenyl]pyrrolidin-2-one?
The InChIKey is XLGRDSGJCNCQGY-ZYMOGRSISA-N. The full InChI is InChI=1S/C21H33N3O/c1-15(2)17(4)22-18-11-13-23(14-12-18)19-6-8-20(9-7-19)24-16(3)5-10-21(24)25/h6-9,15-18,22H,5,10-14H2,1-4H3/t16?,17-/m1/s1.
What are the key properties of 5-methyl-1-[4-[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]phenyl]pyrrolidin-2-one?
5-methyl-1-[4-[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]phenyl]pyrrolidin-2-one has a molecular weight of 343.52 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[4-[4-[[(2R)-3-methylbutan-2-yl]amino]piperidin-1-yl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 46986888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).