(2R,3R,4R,5S)-1-[(E)-3-(2-chlorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

C15H20ClNO4 — CID 12767034

IUPAC(2R,3R,4R,5S)-1-[(E)-3-(2-chlorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C/C=C/c1ccccc1Cl
InChIInChI=1S/C15H20ClNO4/c16-11-6-2-1-4-10(11)5-3-7-17-8-13(19)15(21)14(20)12(17)9-18/h1-6,12-15,18-21H,7-9H2/b5-3+/t12-,13+,14-,15-/m1/s1
InChIKeyCSXJNIFSZKLNQD-ARSSLNMHSA-N
MW313.78 g/mol
LogP0.11
Rot. Bonds4

About (2R,3R,4R,5S)-1-[(E)-3-(2-chlorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol

(2R,3R,4R,5S)-1-[(E)-3-(2-chlorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 12767034) has the molecular formula C15H20ClNO4 and a molecular weight of 313.78 g/mol. Its IUPAC name is (2R,3R,4R,5S)-1-[(E)-3-(2-chlorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2R,3R,4R,5S)-1-[(E)-3-(2-chlorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID12767034
Molecular FormulaC15H20ClNO4
Molecular Weight313.78 g/mol
Exact Mass313.11
IUPAC Name(2R,3R,4R,5S)-1-[(E)-3-(2-chlorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C/C=C/c1ccccc1Cl
InChIInChI=1S/C15H20ClNO4/c16-11-6-2-1-4-10(11)5-3-7-17-8-13(19)15(21)14(20)12(17)9-18/h1-6,12-15,18-21H,7-9H2/b5-3+/t12-,13+,14-,15-/m1/s1
InChIKeyCSXJNIFSZKLNQD-ARSSLNMHSA-N
XLogP0.11
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.78
LogP ≤ 50.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5S)-1-[(E)-3-(2-chlorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (2R,3R,4R,5S)-1-[(E)-3-(2-chlorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol (CID 12767034) is (2R,3R,4R,5S)-1-[(E)-3-(2-chlorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2R,3R,4R,5S)-1-[(E)-3-(2-chlorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2R,3R,4R,5S)-1-[(E)-3-(2-chlorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is OC[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C/C=C/c1ccccc1Cl.
What is the InChIKey of (2R,3R,4R,5S)-1-[(E)-3-(2-chlorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is CSXJNIFSZKLNQD-ARSSLNMHSA-N. The full InChI is InChI=1S/C15H20ClNO4/c16-11-6-2-1-4-10(11)5-3-7-17-8-13(19)15(21)14(20)12(17)9-18/h1-6,12-15,18-21H,7-9H2/b5-3+/t12-,13+,14-,15-/m1/s1.
What are the key properties of (2R,3R,4R,5S)-1-[(E)-3-(2-chlorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol?
(2R,3R,4R,5S)-1-[(E)-3-(2-chlorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 313.78 g/mol, XLogP of 0.11, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5S)-1-[(E)-3-(2-chlorophenyl)prop-2-enyl]-2-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 12767034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).