(2R,3R,4S)-2-[[(3-chlorophenyl)methylamino]methyl]pyrrolidine-3,4-diol

C12H17ClN2O2 — CID 11097212

IUPAC(2R,3R,4S)-2-[[(3-chlorophenyl)methylamino]methyl]pyrrolidine-3,4-diol
SMILESO[C@H]1[C@@H](O)CN[C@@H]1CNCc1cccc(Cl)c1
InChIInChI=1S/C12H17ClN2O2/c13-9-3-1-2-8(4-9)5-14-6-10-12(17)11(16)7-15-10/h1-4,10-12,14-17H,5-7H2/t10-,11+,12-/m1/s1
InChIKeyQBYNWGMLOAQNTB-GRYCIOLGSA-N
MW256.73 g/mol
LogP0.12
Rot. Bonds4

About (2R,3R,4S)-2-[[(3-chlorophenyl)methylamino]methyl]pyrrolidine-3,4-diol

(2R,3R,4S)-2-[[(3-chlorophenyl)methylamino]methyl]pyrrolidine-3,4-diol (PubChem CID 11097212) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is (2R,3R,4S)-2-[[(3-chlorophenyl)methylamino]methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-[[(3-chlorophenyl)methylamino]methyl]pyrrolidine-3,4-diol
PubChem CID11097212
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name(2R,3R,4S)-2-[[(3-chlorophenyl)methylamino]methyl]pyrrolidine-3,4-diol
SMILESO[C@H]1[C@@H](O)CN[C@@H]1CNCc1cccc(Cl)c1
InChIInChI=1S/C12H17ClN2O2/c13-9-3-1-2-8(4-9)5-14-6-10-12(17)11(16)7-15-10/h1-4,10-12,14-17H,5-7H2/t10-,11+,12-/m1/s1
InChIKeyQBYNWGMLOAQNTB-GRYCIOLGSA-N
XLogP0.12
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[[(3-chlorophenyl)methylamino]methyl]pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-[[(3-chlorophenyl)methylamino]methyl]pyrrolidine-3,4-diol (CID 11097212) is (2R,3R,4S)-2-[[(3-chlorophenyl)methylamino]methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-[[(3-chlorophenyl)methylamino]methyl]pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-[[(3-chlorophenyl)methylamino]methyl]pyrrolidine-3,4-diol is O[C@H]1[C@@H](O)CN[C@@H]1CNCc1cccc(Cl)c1.
What is the InChIKey of (2R,3R,4S)-2-[[(3-chlorophenyl)methylamino]methyl]pyrrolidine-3,4-diol?
The InChIKey is QBYNWGMLOAQNTB-GRYCIOLGSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c13-9-3-1-2-8(4-9)5-14-6-10-12(17)11(16)7-15-10/h1-4,10-12,14-17H,5-7H2/t10-,11+,12-/m1/s1.
What are the key properties of (2R,3R,4S)-2-[[(3-chlorophenyl)methylamino]methyl]pyrrolidine-3,4-diol?
(2R,3R,4S)-2-[[(3-chlorophenyl)methylamino]methyl]pyrrolidine-3,4-diol has a molecular weight of 256.73 g/mol, XLogP of 0.12, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-[[(3-chlorophenyl)methylamino]methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 11097212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).