(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol

C17H25ClN2O3 — CID 28961573

IUPAC(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol
SMILESOC[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@H](N2CCCC2)[C@@H]1O
InChIInChI=1S/C17H25ClN2O3/c18-13-5-3-4-12(8-13)9-19-10-14-16(20-6-1-2-7-20)17(22)15(11-21)23-14/h3-5,8,14-17,19,21-22H,1-2,6-7,9-11H2/t14-,15+,16+,17-/m1/s1
InChIKeyKIVRCGBCMAEGIY-LTIDMASMSA-N
MW340.85 g/mol
LogP1.01
Rot. Bonds6

About (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol

(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol (PubChem CID 28961573) has the molecular formula C17H25ClN2O3 and a molecular weight of 340.85 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol
PubChem CID28961573
Molecular FormulaC17H25ClN2O3
Molecular Weight340.85 g/mol
Exact Mass340.16
IUPAC Name(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol
SMILESOC[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@H](N2CCCC2)[C@@H]1O
InChIInChI=1S/C17H25ClN2O3/c18-13-5-3-4-12(8-13)9-19-10-14-16(20-6-1-2-7-20)17(22)15(11-21)23-14/h3-5,8,14-17,19,21-22H,1-2,6-7,9-11H2/t14-,15+,16+,17-/m1/s1
InChIKeyKIVRCGBCMAEGIY-LTIDMASMSA-N
XLogP1.01
TPSA64.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.85
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol (CID 28961573) is (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol is OC[C@@H]1O[C@H](CNCc2cccc(Cl)c2)[C@H](N2CCCC2)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol?
The InChIKey is KIVRCGBCMAEGIY-LTIDMASMSA-N. The full InChI is InChI=1S/C17H25ClN2O3/c18-13-5-3-4-12(8-13)9-19-10-14-16(20-6-1-2-7-20)17(22)15(11-21)23-14/h3-5,8,14-17,19,21-22H,1-2,6-7,9-11H2/t14-,15+,16+,17-/m1/s1.
What are the key properties of (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol?
(2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol has a molecular weight of 340.85 g/mol, XLogP of 1.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-[[(3-chlorophenyl)methylamino]methyl]-2-(hydroxymethyl)-4-pyrrolidin-1-yloxolan-3-ol is sourced from PubChem (CID 28961573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).