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

C12H18N2O2 — CID 10331137

IUPAC(2R,3R,4S)-2-[(benzylamino)methyl]pyrrolidine-3,4-diol
SMILESO[C@H]1[C@@H](O)CN[C@@H]1CNCc1ccccc1
InChIInChI=1S/C12H18N2O2/c15-11-8-14-10(12(11)16)7-13-6-9-4-2-1-3-5-9/h1-5,10-16H,6-8H2/t10-,11+,12-/m1/s1
InChIKeySXQQUIDMNYCBEU-GRYCIOLGSA-N
MW222.29 g/mol
LogP-0.53
Rot. Bonds4

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

(2R,3R,4S)-2-[(benzylamino)methyl]pyrrolidine-3,4-diol (PubChem CID 10331137) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (2R,3R,4S)-2-[(benzylamino)methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-[(benzylamino)methyl]pyrrolidine-3,4-diol
PubChem CID10331137
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name(2R,3R,4S)-2-[(benzylamino)methyl]pyrrolidine-3,4-diol
SMILESO[C@H]1[C@@H](O)CN[C@@H]1CNCc1ccccc1
InChIInChI=1S/C12H18N2O2/c15-11-8-14-10(12(11)16)7-13-6-9-4-2-1-3-5-9/h1-5,10-16H,6-8H2/t10-,11+,12-/m1/s1
InChIKeySXQQUIDMNYCBEU-GRYCIOLGSA-N
XLogP-0.53
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[(benzylamino)methyl]pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-[(benzylamino)methyl]pyrrolidine-3,4-diol (CID 10331137) is (2R,3R,4S)-2-[(benzylamino)methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-[(benzylamino)methyl]pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-[(benzylamino)methyl]pyrrolidine-3,4-diol is O[C@H]1[C@@H](O)CN[C@@H]1CNCc1ccccc1.
What is the InChIKey of (2R,3R,4S)-2-[(benzylamino)methyl]pyrrolidine-3,4-diol?
The InChIKey is SXQQUIDMNYCBEU-GRYCIOLGSA-N. The full InChI is InChI=1S/C12H18N2O2/c15-11-8-14-10(12(11)16)7-13-6-9-4-2-1-3-5-9/h1-5,10-16H,6-8H2/t10-,11+,12-/m1/s1.
What are the key properties of (2R,3R,4S)-2-[(benzylamino)methyl]pyrrolidine-3,4-diol?
(2R,3R,4S)-2-[(benzylamino)methyl]pyrrolidine-3,4-diol has a molecular weight of 222.29 g/mol, XLogP of -0.53, 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-[(benzylamino)methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 10331137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).