(2S,3S,4R,5R)-2-hexyl-4,5-dihydroxypiperidine-3-carboxylic acid

C12H23NO4 — CID 155387697

IUPAC(2S,3S,4R,5R)-2-hexyl-4,5-dihydroxypiperidine-3-carboxylic acid
SMILESCCCCCC[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1C(=O)O
InChIInChI=1S/C12H23NO4/c1-2-3-4-5-6-8-10(12(16)17)11(15)9(14)7-13-8/h8-11,13-15H,2-7H2,1H3,(H,16,17)/t8-,9+,10-,11-/m0/s1
InChIKeyRRWNAAJMVJWKAM-VLEAKVRGSA-N
MW245.32 g/mol
LogP0.35
Rot. Bonds6

About (2S,3S,4R,5R)-2-hexyl-4,5-dihydroxypiperidine-3-carboxylic acid

(2S,3S,4R,5R)-2-hexyl-4,5-dihydroxypiperidine-3-carboxylic acid (PubChem CID 155387697) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-hexyl-4,5-dihydroxypiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-hexyl-4,5-dihydroxypiperidine-3-carboxylic acid
PubChem CID155387697
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Name(2S,3S,4R,5R)-2-hexyl-4,5-dihydroxypiperidine-3-carboxylic acid
SMILESCCCCCC[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1C(=O)O
InChIInChI=1S/C12H23NO4/c1-2-3-4-5-6-8-10(12(16)17)11(15)9(14)7-13-8/h8-11,13-15H,2-7H2,1H3,(H,16,17)/t8-,9+,10-,11-/m0/s1
InChIKeyRRWNAAJMVJWKAM-VLEAKVRGSA-N
XLogP0.35
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 50.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-hexyl-4,5-dihydroxypiperidine-3-carboxylic acid?
The IUPAC name of (2S,3S,4R,5R)-2-hexyl-4,5-dihydroxypiperidine-3-carboxylic acid (CID 155387697) is (2S,3S,4R,5R)-2-hexyl-4,5-dihydroxypiperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S,4R,5R)-2-hexyl-4,5-dihydroxypiperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S,4R,5R)-2-hexyl-4,5-dihydroxypiperidine-3-carboxylic acid is CCCCCC[C@@H]1NC[C@@H](O)[C@H](O)[C@H]1C(=O)O.
What is the InChIKey of (2S,3S,4R,5R)-2-hexyl-4,5-dihydroxypiperidine-3-carboxylic acid?
The InChIKey is RRWNAAJMVJWKAM-VLEAKVRGSA-N. The full InChI is InChI=1S/C12H23NO4/c1-2-3-4-5-6-8-10(12(16)17)11(15)9(14)7-13-8/h8-11,13-15H,2-7H2,1H3,(H,16,17)/t8-,9+,10-,11-/m0/s1.
What are the key properties of (2S,3S,4R,5R)-2-hexyl-4,5-dihydroxypiperidine-3-carboxylic acid?
(2S,3S,4R,5R)-2-hexyl-4,5-dihydroxypiperidine-3-carboxylic acid has a molecular weight of 245.32 g/mol, XLogP of 0.35, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-hexyl-4,5-dihydroxypiperidine-3-carboxylic acid is sourced from PubChem (CID 155387697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).