(3S)-1-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-hydroxy-4-methylpentan-1-one

C11H21NO4 — CID 166250201

IUPAC(3S)-1-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-hydroxy-4-methylpentan-1-one
SMILESCC(C)[C@@H](O)CC(=O)N1CC[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C11H21NO4/c1-7(2)9(14)5-11(16)12-4-3-8(13)10(15)6-12/h7-10,13-15H,3-6H2,1-2H3/t8-,9+,10+/m1/s1
InChIKeyCUUMDEJWOANRTC-UTLUCORTSA-N
MW231.29 g/mol
LogP-0.65
Rot. Bonds3

About (3S)-1-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-hydroxy-4-methylpentan-1-one

(3S)-1-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-hydroxy-4-methylpentan-1-one (PubChem CID 166250201) has the molecular formula C11H21NO4 and a molecular weight of 231.29 g/mol. Its IUPAC name is (3S)-1-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-hydroxy-4-methylpentan-1-one.

Molecular Properties

Compound Name(3S)-1-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-hydroxy-4-methylpentan-1-one
PubChem CID166250201
Molecular FormulaC11H21NO4
Molecular Weight231.29 g/mol
Exact Mass231.15
IUPAC Name(3S)-1-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-hydroxy-4-methylpentan-1-one
SMILESCC(C)[C@@H](O)CC(=O)N1CC[C@@H](O)[C@@H](O)C1
InChIInChI=1S/C11H21NO4/c1-7(2)9(14)5-11(16)12-4-3-8(13)10(15)6-12/h7-10,13-15H,3-6H2,1-2H3/t8-,9+,10+/m1/s1
InChIKeyCUUMDEJWOANRTC-UTLUCORTSA-N
XLogP-0.65
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3,4-dihydroxypiperidin-1-yl)-2-methylpropan-1-one
CID 118217486
4-amino-1-(3-hydroxypyrrolidin-1-yl)-3-methylbutan-1-one
CID 81080868
1-(4-hydroxy-3-methylpiperidin-1-yl)-4-methoxy-3-methylbutan-1-one
CID 114501502
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-methylpentan-1-one
CID 104982251
methyl 3,4-dihydroxypiperidine-1-carboxylate
CID 12575843
(3S,4R)-3-hydroxy-6-(4-hydroxypiperidin-1-yl)-4-methyl-6-oxohexanamide
CID 90230566
4-amino-1-(3,4-dihydroxypyrrolidin-1-yl)-3-methoxybutan-1-one
CID 106668761
(3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one
CID 129471018
1-[(3S)-3-aminopyrrolidin-1-yl]-3,4,4-trimethylpentan-1-one;hydrochloride
CID 119934172
1-[3-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]-3-methylbutan-1-one
CID 165439664
3-methyl-5-(3-methylpyrrolidin-1-yl)-5-oxopentanoic acid
CID 62965956
1-[(3aR,7aR)-1,2,3,3a,4,5,7,7a-octahydropyrrolo[2,3-c]pyridin-6-yl]-3-methylbutan-1-one
CID 178190719

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-hydroxy-4-methylpentan-1-one?
The IUPAC name of (3S)-1-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-hydroxy-4-methylpentan-1-one (CID 166250201) is (3S)-1-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-hydroxy-4-methylpentan-1-one.
What is the SMILES notation for (3S)-1-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-hydroxy-4-methylpentan-1-one?
The canonical SMILES for (3S)-1-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-hydroxy-4-methylpentan-1-one is CC(C)[C@@H](O)CC(=O)N1CC[C@@H](O)[C@@H](O)C1.
What is the InChIKey of (3S)-1-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-hydroxy-4-methylpentan-1-one?
The InChIKey is CUUMDEJWOANRTC-UTLUCORTSA-N. The full InChI is InChI=1S/C11H21NO4/c1-7(2)9(14)5-11(16)12-4-3-8(13)10(15)6-12/h7-10,13-15H,3-6H2,1-2H3/t8-,9+,10+/m1/s1.
What are the key properties of (3S)-1-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-hydroxy-4-methylpentan-1-one?
(3S)-1-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-hydroxy-4-methylpentan-1-one has a molecular weight of 231.29 g/mol, XLogP of -0.65, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3S,4R)-3,4-dihydroxypiperidin-1-yl]-3-hydroxy-4-methylpentan-1-one is sourced from PubChem (CID 166250201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).