(2S,3S,4S)-1-(2-aminoethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol

C7H16N2O3 — CID 10464837

IUPAC(2S,3S,4S)-1-(2-aminoethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESNCCN1C[C@H](O)[C@@H](O)[C@@H]1CO
InChIInChI=1S/C7H16N2O3/c8-1-2-9-3-6(11)7(12)5(9)4-10/h5-7,10-12H,1-4,8H2/t5-,6-,7-/m0/s1
InChIKeyUHFWEDDFLFAJHG-ACZMJKKPSA-N
MW176.22 g/mol
LogP-2.66
Rot. Bonds3

About (2S,3S,4S)-1-(2-aminoethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol

(2S,3S,4S)-1-(2-aminoethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol (PubChem CID 10464837) has the molecular formula C7H16N2O3 and a molecular weight of 176.22 g/mol. Its IUPAC name is (2S,3S,4S)-1-(2-aminoethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S)-1-(2-aminoethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol
PubChem CID10464837
Molecular FormulaC7H16N2O3
Molecular Weight176.22 g/mol
Exact Mass176.12
IUPAC Name(2S,3S,4S)-1-(2-aminoethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol
SMILESNCCN1C[C@H](O)[C@@H](O)[C@@H]1CO
InChIInChI=1S/C7H16N2O3/c8-1-2-9-3-6(11)7(12)5(9)4-10/h5-7,10-12H,1-4,8H2/t5-,6-,7-/m0/s1
InChIKeyUHFWEDDFLFAJHG-ACZMJKKPSA-N
XLogP-2.66
TPSA89.95 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 5-2.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S)-1-(2-aminoethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4S)-1-(2-aminoethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol (CID 10464837) is (2S,3S,4S)-1-(2-aminoethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4S)-1-(2-aminoethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4S)-1-(2-aminoethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol is NCCN1C[C@H](O)[C@@H](O)[C@@H]1CO.
What is the InChIKey of (2S,3S,4S)-1-(2-aminoethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol?
The InChIKey is UHFWEDDFLFAJHG-ACZMJKKPSA-N. The full InChI is InChI=1S/C7H16N2O3/c8-1-2-9-3-6(11)7(12)5(9)4-10/h5-7,10-12H,1-4,8H2/t5-,6-,7-/m0/s1.
What are the key properties of (2S,3S,4S)-1-(2-aminoethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol?
(2S,3S,4S)-1-(2-aminoethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol has a molecular weight of 176.22 g/mol, XLogP of -2.66, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S)-1-(2-aminoethyl)-2-(hydroxymethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 10464837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).