(2S,3R,4S,5S)-1-(1-deuterioprop-2-enyl)-2-[(1R)-1,3-dihydroxypropyl]piperidine-3,4,5-triol

C11H21NO5 — CID 22821488

IUPAC(2S,3R,4S,5S)-1-(1-deuterioprop-2-enyl)-2-[(1R)-1,3-dihydroxypropyl]piperidine-3,4,5-triol
SMILES[2H]C(C=C)N1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1[C@H](O)CCO
InChIInChI=1S/C11H21NO5/c1-2-4-12-6-8(15)10(16)11(17)9(12)7(14)3-5-13/h2,7-11,13-17H,1,3-6H2/t7-,8+,9+,10+,11-/m1/s1/i4D/t4?,7-,8+,9+,10+,11-
InChIKeyMNPRPBSHBBLKDE-NVVGCSAZSA-N
MW248.30 g/mol
LogP-2.32
Rot. Bonds5

About (2S,3R,4S,5S)-1-(1-deuterioprop-2-enyl)-2-[(1R)-1,3-dihydroxypropyl]piperidine-3,4,5-triol

(2S,3R,4S,5S)-1-(1-deuterioprop-2-enyl)-2-[(1R)-1,3-dihydroxypropyl]piperidine-3,4,5-triol (PubChem CID 22821488) has the molecular formula C11H21NO5 and a molecular weight of 248.30 g/mol. Its IUPAC name is (2S,3R,4S,5S)-1-(1-deuterioprop-2-enyl)-2-[(1R)-1,3-dihydroxypropyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4S,5S)-1-(1-deuterioprop-2-enyl)-2-[(1R)-1,3-dihydroxypropyl]piperidine-3,4,5-triol
PubChem CID22821488
Molecular FormulaC11H21NO5
Molecular Weight248.30 g/mol
Exact Mass248.15
IUPAC Name(2S,3R,4S,5S)-1-(1-deuterioprop-2-enyl)-2-[(1R)-1,3-dihydroxypropyl]piperidine-3,4,5-triol
SMILES[2H]C(C=C)N1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1[C@H](O)CCO
InChIInChI=1S/C11H21NO5/c1-2-4-12-6-8(15)10(16)11(17)9(12)7(14)3-5-13/h2,7-11,13-17H,1,3-6H2/t7-,8+,9+,10+,11-/m1/s1/i4D/t4?,7-,8+,9+,10+,11-
InChIKeyMNPRPBSHBBLKDE-NVVGCSAZSA-N
XLogP-2.32
TPSA104.39 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 5-2.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5S)-1-(1-deuterioprop-2-enyl)-2-[(1R)-1,3-dihydroxypropyl]piperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4S,5S)-1-(1-deuterioprop-2-enyl)-2-[(1R)-1,3-dihydroxypropyl]piperidine-3,4,5-triol (CID 22821488) is (2S,3R,4S,5S)-1-(1-deuterioprop-2-enyl)-2-[(1R)-1,3-dihydroxypropyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4S,5S)-1-(1-deuterioprop-2-enyl)-2-[(1R)-1,3-dihydroxypropyl]piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4S,5S)-1-(1-deuterioprop-2-enyl)-2-[(1R)-1,3-dihydroxypropyl]piperidine-3,4,5-triol is [2H]C(C=C)N1C[C@H](O)[C@H](O)[C@H](O)[C@@H]1[C@H](O)CCO.
What is the InChIKey of (2S,3R,4S,5S)-1-(1-deuterioprop-2-enyl)-2-[(1R)-1,3-dihydroxypropyl]piperidine-3,4,5-triol?
The InChIKey is MNPRPBSHBBLKDE-NVVGCSAZSA-N. The full InChI is InChI=1S/C11H21NO5/c1-2-4-12-6-8(15)10(16)11(17)9(12)7(14)3-5-13/h2,7-11,13-17H,1,3-6H2/t7-,8+,9+,10+,11-/m1/s1/i4D/t4?,7-,8+,9+,10+,11-.
What are the key properties of (2S,3R,4S,5S)-1-(1-deuterioprop-2-enyl)-2-[(1R)-1,3-dihydroxypropyl]piperidine-3,4,5-triol?
(2S,3R,4S,5S)-1-(1-deuterioprop-2-enyl)-2-[(1R)-1,3-dihydroxypropyl]piperidine-3,4,5-triol has a molecular weight of 248.30 g/mol, XLogP of -2.32, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5S)-1-(1-deuterioprop-2-enyl)-2-[(1R)-1,3-dihydroxypropyl]piperidine-3,4,5-triol is sourced from PubChem (CID 22821488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).