(2S,4R)-2,3-bis(hydroxymethyl)-1-[(E)-pent-2-enyl]piperidin-4-ol

C12H23NO3 — CID 163468988

IUPAC(2S,4R)-2,3-bis(hydroxymethyl)-1-[(E)-pent-2-enyl]piperidin-4-ol
SMILESCC/C=C/CN1CC[C@@H](O)C(CO)[C@H]1CO
InChIInChI=1S/C12H23NO3/c1-2-3-4-6-13-7-5-12(16)10(8-14)11(13)9-15/h3-4,10-12,14-16H,2,5-9H2,1H3/b4-3+/t10?,11-,12-/m1/s1
InChIKeyBVAJNSGHQLCKJQ-LOGFCMQFSA-N
MW229.32 g/mol
LogP-0.01
Rot. Bonds5

About (2S,4R)-2,3-bis(hydroxymethyl)-1-[(E)-pent-2-enyl]piperidin-4-ol

(2S,4R)-2,3-bis(hydroxymethyl)-1-[(E)-pent-2-enyl]piperidin-4-ol (PubChem CID 163468988) has the molecular formula C12H23NO3 and a molecular weight of 229.32 g/mol. Its IUPAC name is (2S,4R)-2,3-bis(hydroxymethyl)-1-[(E)-pent-2-enyl]piperidin-4-ol.

Molecular Properties

Compound Name(2S,4R)-2,3-bis(hydroxymethyl)-1-[(E)-pent-2-enyl]piperidin-4-ol
PubChem CID163468988
Molecular FormulaC12H23NO3
Molecular Weight229.32 g/mol
Exact Mass229.17
IUPAC Name(2S,4R)-2,3-bis(hydroxymethyl)-1-[(E)-pent-2-enyl]piperidin-4-ol
SMILESCC/C=C/CN1CC[C@@H](O)C(CO)[C@H]1CO
InChIInChI=1S/C12H23NO3/c1-2-3-4-6-13-7-5-12(16)10(8-14)11(13)9-15/h3-4,10-12,14-16H,2,5-9H2,1H3/b4-3+/t10?,11-,12-/m1/s1
InChIKeyBVAJNSGHQLCKJQ-LOGFCMQFSA-N
XLogP-0.01
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.32
LogP ≤ 5-0.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

actinium;3-[(E)-1-hydroxyhex-4-enyl]-1-methylpiperidin-4-ol
CID 20696725
actinium;3-[(E)-1-methoxyhex-4-enyl]-1-methylpiperidin-4-ol
CID 20696731
(3R,4S,5R,6R)-1-(cyclohex-3-en-1-ylmethyl)-6-(hydroxymethyl)piperidine-2,3,4,5-tetrol
CID 140357778
3-[(E)-1-hydroxyhex-4-enyl]-1-methylpiperidin-4-ol
CID 20696726
3-[(E)-1-methoxyhex-4-enyl]-1-methylpiperidin-4-ol
CID 20696732
3-(1-Hydroxyhex-4-enyl)-1-methylpiperidin-4-ol
CID 73697560
3-(1-Methoxyhex-4-enyl)-1-methylpiperidin-4-ol
CID 73697563
1-[3-(1-Hydroxyethyl)piperidin-1-yl]hex-5-en-2-ol
CID 84592089
1-[2-(Hydroxymethyl)-3-methylpiperidin-1-yl]hex-5-en-2-ol
CID 84593138
(2R)-1-[(3R)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]hex-5-en-2-ol
CID 97093051
(2R)-1-[(3R)-3-[(1R)-1-hydroxyethyl]piperidin-1-yl]hex-5-en-2-ol
CID 97093052
(2R)-1-[(3S)-3-[(1S)-1-hydroxyethyl]piperidin-1-yl]hex-5-en-2-ol
CID 97093053

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2,3-bis(hydroxymethyl)-1-[(E)-pent-2-enyl]piperidin-4-ol?
The IUPAC name of (2S,4R)-2,3-bis(hydroxymethyl)-1-[(E)-pent-2-enyl]piperidin-4-ol (CID 163468988) is (2S,4R)-2,3-bis(hydroxymethyl)-1-[(E)-pent-2-enyl]piperidin-4-ol.
What is the SMILES notation for (2S,4R)-2,3-bis(hydroxymethyl)-1-[(E)-pent-2-enyl]piperidin-4-ol?
The canonical SMILES for (2S,4R)-2,3-bis(hydroxymethyl)-1-[(E)-pent-2-enyl]piperidin-4-ol is CC/C=C/CN1CC[C@@H](O)C(CO)[C@H]1CO.
What is the InChIKey of (2S,4R)-2,3-bis(hydroxymethyl)-1-[(E)-pent-2-enyl]piperidin-4-ol?
The InChIKey is BVAJNSGHQLCKJQ-LOGFCMQFSA-N. The full InChI is InChI=1S/C12H23NO3/c1-2-3-4-6-13-7-5-12(16)10(8-14)11(13)9-15/h3-4,10-12,14-16H,2,5-9H2,1H3/b4-3+/t10?,11-,12-/m1/s1.
What are the key properties of (2S,4R)-2,3-bis(hydroxymethyl)-1-[(E)-pent-2-enyl]piperidin-4-ol?
(2S,4R)-2,3-bis(hydroxymethyl)-1-[(E)-pent-2-enyl]piperidin-4-ol has a molecular weight of 229.32 g/mol, XLogP of -0.01, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2,3-bis(hydroxymethyl)-1-[(E)-pent-2-enyl]piperidin-4-ol is sourced from PubChem (CID 163468988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).