(3S,4S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperidine-3,4-diol

C17H23NO3 — CID 72891435

IUPAC(3S,4S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperidine-3,4-diol
SMILESC[C@]1(O)CCN(Cc2ccc(C#CCCO)cc2)C[C@@H]1O
InChIInChI=1S/C17H23NO3/c1-17(21)9-10-18(13-16(17)20)12-15-7-5-14(6-8-15)4-2-3-11-19/h5-8,16,19-21H,3,9-13H2,1H3/t16-,17-/m0/s1
InChIKeyMIWNOXIMBNJOJN-IRXDYDNUSA-N
MW289.38 g/mol
LogP0.74
Rot. Bonds3

About (3S,4S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperidine-3,4-diol

(3S,4S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperidine-3,4-diol (PubChem CID 72891435) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is (3S,4S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperidine-3,4-diol
PubChem CID72891435
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name(3S,4S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperidine-3,4-diol
SMILESC[C@]1(O)CCN(Cc2ccc(C#CCCO)cc2)C[C@@H]1O
InChIInChI=1S/C17H23NO3/c1-17(21)9-10-18(13-16(17)20)12-15-7-5-14(6-8-15)4-2-3-11-19/h5-8,16,19-21H,3,9-13H2,1H3/t16-,17-/m0/s1
InChIKeyMIWNOXIMBNJOJN-IRXDYDNUSA-N
XLogP0.74
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperidine-3,4-diol?
The IUPAC name of (3S,4S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperidine-3,4-diol (CID 72891435) is (3S,4S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperidine-3,4-diol.
What is the SMILES notation for (3S,4S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperidine-3,4-diol?
The canonical SMILES for (3S,4S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperidine-3,4-diol is C[C@]1(O)CCN(Cc2ccc(C#CCCO)cc2)C[C@@H]1O.
What is the InChIKey of (3S,4S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperidine-3,4-diol?
The InChIKey is MIWNOXIMBNJOJN-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(21)9-10-18(13-16(17)20)12-15-7-5-14(6-8-15)4-2-3-11-19/h5-8,16,19-21H,3,9-13H2,1H3/t16-,17-/m0/s1.
What are the key properties of (3S,4S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperidine-3,4-diol?
(3S,4S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperidine-3,4-diol has a molecular weight of 289.38 g/mol, XLogP of 0.74, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[[4-(4-hydroxybut-1-ynyl)phenyl]methyl]-4-methylpiperidine-3,4-diol is sourced from PubChem (CID 72891435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).