butyl (2R,3R,4R,5S)-1-butyl-3,4,5-trihydroxypiperidine-2-carboxylate

C14H27NO5 — CID 141246983

IUPACbutyl (2R,3R,4R,5S)-1-butyl-3,4,5-trihydroxypiperidine-2-carboxylate
SMILESCCCCOC(=O)[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCC
InChIInChI=1S/C14H27NO5/c1-3-5-7-15-9-10(16)12(17)13(18)11(15)14(19)20-8-6-4-2/h10-13,16-18H,3-9H2,1-2H3/t10-,11+,12+,13+/m0/s1
InChIKeyGZLNRMKQIZBCGB-UMSGYPCISA-N
MW289.37 g/mol
LogP-0.10
Rot. Bonds7

About butyl (2R,3R,4R,5S)-1-butyl-3,4,5-trihydroxypiperidine-2-carboxylate

butyl (2R,3R,4R,5S)-1-butyl-3,4,5-trihydroxypiperidine-2-carboxylate (PubChem CID 141246983) has the molecular formula C14H27NO5 and a molecular weight of 289.37 g/mol. Its IUPAC name is butyl (2R,3R,4R,5S)-1-butyl-3,4,5-trihydroxypiperidine-2-carboxylate.

Molecular Properties

Compound Namebutyl (2R,3R,4R,5S)-1-butyl-3,4,5-trihydroxypiperidine-2-carboxylate
PubChem CID141246983
Molecular FormulaC14H27NO5
Molecular Weight289.37 g/mol
Exact Mass289.19
IUPAC Namebutyl (2R,3R,4R,5S)-1-butyl-3,4,5-trihydroxypiperidine-2-carboxylate
SMILESCCCCOC(=O)[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCC
InChIInChI=1S/C14H27NO5/c1-3-5-7-15-9-10(16)12(17)13(18)11(15)14(19)20-8-6-4-2/h10-13,16-18H,3-9H2,1-2H3/t10-,11+,12+,13+/m0/s1
InChIKeyGZLNRMKQIZBCGB-UMSGYPCISA-N
XLogP-0.10
TPSA90.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S,3S,4R,5S)-1-butyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 11816841
2-(hydroxymethyl)-1-octylpiperidine-3,4,5-triol
CID 12766488
1-decyl-3,4,5-trihydroxypiperidine-2-carbaldehyde
CID 174601055
N-[(1-butyl-3,4-dihydroxypyrrolidin-2-yl)methyl]butanamide
CID 77285633
butyl (2R)-1-tert-butyl-3-hydroxypyrrolidine-2-carboxylate
CID 69001506
3,4-dihydroxy-1-propylpyrrolidine-2-carboxylic acid
CID 59867956
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-(6-propoxyhexyl)piperidine-3,4,5-triol
CID 95162773
(2R,3R,4S)-1-nonyl-2-propylpyrrolidine-3,4-diol
CID 67340954
butyl 3-(2-methylaziridin-1-yl)propanoate
CID 59135534
dodecyl 1-methylpiperidine-4-carboxylate
CID 138584013
2-O-decyl 1-O-pentyl cyclohex-4-ene-1,2-dicarboxylate
CID 91712373
butyl 1,3-dithiane-2-carboxylate
CID 88883458

Frequently Asked Questions

What is the IUPAC name of butyl (2R,3R,4R,5S)-1-butyl-3,4,5-trihydroxypiperidine-2-carboxylate?
The IUPAC name of butyl (2R,3R,4R,5S)-1-butyl-3,4,5-trihydroxypiperidine-2-carboxylate (CID 141246983) is butyl (2R,3R,4R,5S)-1-butyl-3,4,5-trihydroxypiperidine-2-carboxylate.
What is the SMILES notation for butyl (2R,3R,4R,5S)-1-butyl-3,4,5-trihydroxypiperidine-2-carboxylate?
The canonical SMILES for butyl (2R,3R,4R,5S)-1-butyl-3,4,5-trihydroxypiperidine-2-carboxylate is CCCCOC(=O)[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCCC.
What is the InChIKey of butyl (2R,3R,4R,5S)-1-butyl-3,4,5-trihydroxypiperidine-2-carboxylate?
The InChIKey is GZLNRMKQIZBCGB-UMSGYPCISA-N. The full InChI is InChI=1S/C14H27NO5/c1-3-5-7-15-9-10(16)12(17)13(18)11(15)14(19)20-8-6-4-2/h10-13,16-18H,3-9H2,1-2H3/t10-,11+,12+,13+/m0/s1.
What are the key properties of butyl (2R,3R,4R,5S)-1-butyl-3,4,5-trihydroxypiperidine-2-carboxylate?
butyl (2R,3R,4R,5S)-1-butyl-3,4,5-trihydroxypiperidine-2-carboxylate has a molecular weight of 289.37 g/mol, XLogP of -0.10, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2R,3R,4R,5S)-1-butyl-3,4,5-trihydroxypiperidine-2-carboxylate is sourced from PubChem (CID 141246983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).