5-[(3S)-3-hydroxypiperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid

C12H21NO4 — CID 107214953

IUPAC5-[(3S)-3-hydroxypiperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C12H21NO4/c1-12(2,7-11(16)17)6-10(15)13-5-3-4-9(14)8-13/h9,14H,3-8H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyXMOJZNJRMJZKEI-VIFPVBQESA-N
MW243.30 g/mol
LogP0.86
Rot. Bonds4

About 5-[(3S)-3-hydroxypiperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid

5-[(3S)-3-hydroxypiperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid (PubChem CID 107214953) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is 5-[(3S)-3-hydroxypiperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[(3S)-3-hydroxypiperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
PubChem CID107214953
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Name5-[(3S)-3-hydroxypiperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
SMILESCC(C)(CC(=O)O)CC(=O)N1CCC[C@H](O)C1
InChIInChI=1S/C12H21NO4/c1-12(2,7-11(16)17)6-10(15)13-5-3-4-9(14)8-13/h9,14H,3-8H2,1-2H3,(H,16,17)/t9-/m0/s1
InChIKeyXMOJZNJRMJZKEI-VIFPVBQESA-N
XLogP0.86
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 62935434
3-(3-hydroxypiperidin-1-yl)-3-oxopropanoic acid
CID 62232255
3,3-dimethyl-5-(4-methylsulfanylazepan-1-yl)-5-oxopentanoic acid
CID 114236760
5-[3-(aminomethyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 62934768
1-(3-hydroxypiperidin-1-yl)-5,5-dimethylhexan-1-one
CID 110935763
1-(3-hydroxypyrrolidin-1-yl)-3,3-dimethylbutan-1-one
CID 62918429
6-amino-1-[(3S)-3-hydroxypiperidin-1-yl]-4,4-dimethylhexan-1-one
CID 107222893
5-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 62935431
1-[(3S)-3-hydroxypiperidin-1-yl]-2,2-dimethylpropan-1-one
CID 107224185
5-(4-acetylpiperazin-1-yl)-3,3-dimethyl-5-oxopentanoic acid
CID 60699624
N-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 93040618
3-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one
CID 64679140

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-3-hydroxypiperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid?
The IUPAC name of 5-[(3S)-3-hydroxypiperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid (CID 107214953) is 5-[(3S)-3-hydroxypiperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[(3S)-3-hydroxypiperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid?
The canonical SMILES for 5-[(3S)-3-hydroxypiperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid is CC(C)(CC(=O)O)CC(=O)N1CCC[C@H](O)C1.
What is the InChIKey of 5-[(3S)-3-hydroxypiperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid?
The InChIKey is XMOJZNJRMJZKEI-VIFPVBQESA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,7-11(16)17)6-10(15)13-5-3-4-9(14)8-13/h9,14H,3-8H2,1-2H3,(H,16,17)/t9-/m0/s1.
What are the key properties of 5-[(3S)-3-hydroxypiperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid?
5-[(3S)-3-hydroxypiperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid has a molecular weight of 243.30 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-3-hydroxypiperidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid is sourced from PubChem (CID 107214953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).