(3S)-1-[4-[(3S)-3-hydroxy-4,4-dimethylpiperidin-1-yl]-4-oxobutyl]-3-methylpiperazin-2-one

C16H29N3O3 — CID 67074453

IUPAC(3S)-1-[4-[(3S)-3-hydroxy-4,4-dimethylpiperidin-1-yl]-4-oxobutyl]-3-methylpiperazin-2-one
SMILESC[C@@H]1NCCN(CCCC(=O)N2CCC(C)(C)[C@H](O)C2)C1=O
InChIInChI=1S/C16H29N3O3/c1-12-15(22)18(10-7-17-12)8-4-5-14(21)19-9-6-16(2,3)13(20)11-19/h12-13,17,20H,4-11H2,1-3H3/t12-,13+/m0/s1
InChIKeyDHWIVOARSUSQLL-QWHCGFSZSA-N
MW311.43 g/mol
LogP0.21
Rot. Bonds4

About (3S)-1-[4-[(3S)-3-hydroxy-4,4-dimethylpiperidin-1-yl]-4-oxobutyl]-3-methylpiperazin-2-one

(3S)-1-[4-[(3S)-3-hydroxy-4,4-dimethylpiperidin-1-yl]-4-oxobutyl]-3-methylpiperazin-2-one (PubChem CID 67074453) has the molecular formula C16H29N3O3 and a molecular weight of 311.43 g/mol. Its IUPAC name is (3S)-1-[4-[(3S)-3-hydroxy-4,4-dimethylpiperidin-1-yl]-4-oxobutyl]-3-methylpiperazin-2-one.

Molecular Properties

Compound Name(3S)-1-[4-[(3S)-3-hydroxy-4,4-dimethylpiperidin-1-yl]-4-oxobutyl]-3-methylpiperazin-2-one
PubChem CID67074453
Molecular FormulaC16H29N3O3
Molecular Weight311.43 g/mol
Exact Mass311.22
IUPAC Name(3S)-1-[4-[(3S)-3-hydroxy-4,4-dimethylpiperidin-1-yl]-4-oxobutyl]-3-methylpiperazin-2-one
SMILESC[C@@H]1NCCN(CCCC(=O)N2CCC(C)(C)[C@H](O)C2)C1=O
InChIInChI=1S/C16H29N3O3/c1-12-15(22)18(10-7-17-12)8-4-5-14(21)19-9-6-16(2,3)13(20)11-19/h12-13,17,20H,4-11H2,1-3H3/t12-,13+/m0/s1
InChIKeyDHWIVOARSUSQLL-QWHCGFSZSA-N
XLogP0.21
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[(3S)-3-hydroxy-4,4-dimethylpiperidin-1-yl]-4-oxobutyl]-3-methylpiperazin-2-one?
The IUPAC name of (3S)-1-[4-[(3S)-3-hydroxy-4,4-dimethylpiperidin-1-yl]-4-oxobutyl]-3-methylpiperazin-2-one (CID 67074453) is (3S)-1-[4-[(3S)-3-hydroxy-4,4-dimethylpiperidin-1-yl]-4-oxobutyl]-3-methylpiperazin-2-one.
What is the SMILES notation for (3S)-1-[4-[(3S)-3-hydroxy-4,4-dimethylpiperidin-1-yl]-4-oxobutyl]-3-methylpiperazin-2-one?
The canonical SMILES for (3S)-1-[4-[(3S)-3-hydroxy-4,4-dimethylpiperidin-1-yl]-4-oxobutyl]-3-methylpiperazin-2-one is C[C@@H]1NCCN(CCCC(=O)N2CCC(C)(C)[C@H](O)C2)C1=O.
What is the InChIKey of (3S)-1-[4-[(3S)-3-hydroxy-4,4-dimethylpiperidin-1-yl]-4-oxobutyl]-3-methylpiperazin-2-one?
The InChIKey is DHWIVOARSUSQLL-QWHCGFSZSA-N. The full InChI is InChI=1S/C16H29N3O3/c1-12-15(22)18(10-7-17-12)8-4-5-14(21)19-9-6-16(2,3)13(20)11-19/h12-13,17,20H,4-11H2,1-3H3/t12-,13+/m0/s1.
What are the key properties of (3S)-1-[4-[(3S)-3-hydroxy-4,4-dimethylpiperidin-1-yl]-4-oxobutyl]-3-methylpiperazin-2-one?
(3S)-1-[4-[(3S)-3-hydroxy-4,4-dimethylpiperidin-1-yl]-4-oxobutyl]-3-methylpiperazin-2-one has a molecular weight of 311.43 g/mol, XLogP of 0.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[(3S)-3-hydroxy-4,4-dimethylpiperidin-1-yl]-4-oxobutyl]-3-methylpiperazin-2-one is sourced from PubChem (CID 67074453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).