(2S,3S,4R,5S)-2-[2-(2-cyclopenta-1,2,4-trien-1-ylethylamino)ethyl]-5-methylpyrrolidine-3,4-diol

C14H22N2O2 — CID 177498507

IUPAC(2S,3S,4R,5S)-2-[2-(2-cyclopenta-1,2,4-trien-1-ylethylamino)ethyl]-5-methylpyrrolidine-3,4-diol
SMILESC[C@@H]1N[C@@H](CCNCCC2=C=CC=C2)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H22N2O2/c1-10-13(17)14(18)12(16-10)7-9-15-8-6-11-4-2-3-5-11/h2-4,10,12-18H,6-9H2,1H3/t10-,12-,13+,14-/m0/s1
InChIKeyFWHRJJAINTVMBD-DEQVHRJGSA-N
MW250.34 g/mol
LogP0.09
Rot. Bonds6

About (2S,3S,4R,5S)-2-[2-(2-cyclopenta-1,2,4-trien-1-ylethylamino)ethyl]-5-methylpyrrolidine-3,4-diol

(2S,3S,4R,5S)-2-[2-(2-cyclopenta-1,2,4-trien-1-ylethylamino)ethyl]-5-methylpyrrolidine-3,4-diol (PubChem CID 177498507) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is (2S,3S,4R,5S)-2-[2-(2-cyclopenta-1,2,4-trien-1-ylethylamino)ethyl]-5-methylpyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4R,5S)-2-[2-(2-cyclopenta-1,2,4-trien-1-ylethylamino)ethyl]-5-methylpyrrolidine-3,4-diol
PubChem CID177498507
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name(2S,3S,4R,5S)-2-[2-(2-cyclopenta-1,2,4-trien-1-ylethylamino)ethyl]-5-methylpyrrolidine-3,4-diol
SMILESC[C@@H]1N[C@@H](CCNCCC2=C=CC=C2)[C@H](O)[C@@H]1O
InChIInChI=1S/C14H22N2O2/c1-10-13(17)14(18)12(16-10)7-9-15-8-6-11-4-2-3-5-11/h2-4,10,12-18H,6-9H2,1H3/t10-,12-,13+,14-/m0/s1
InChIKeyFWHRJJAINTVMBD-DEQVHRJGSA-N
XLogP0.09
TPSA64.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 50.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-2-[2-(2-cyclopenta-1,2,4-trien-1-ylethylamino)ethyl]-5-methylpyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4R,5S)-2-[2-(2-cyclopenta-1,2,4-trien-1-ylethylamino)ethyl]-5-methylpyrrolidine-3,4-diol (CID 177498507) is (2S,3S,4R,5S)-2-[2-(2-cyclopenta-1,2,4-trien-1-ylethylamino)ethyl]-5-methylpyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4R,5S)-2-[2-(2-cyclopenta-1,2,4-trien-1-ylethylamino)ethyl]-5-methylpyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4R,5S)-2-[2-(2-cyclopenta-1,2,4-trien-1-ylethylamino)ethyl]-5-methylpyrrolidine-3,4-diol is C[C@@H]1N[C@@H](CCNCCC2=C=CC=C2)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3S,4R,5S)-2-[2-(2-cyclopenta-1,2,4-trien-1-ylethylamino)ethyl]-5-methylpyrrolidine-3,4-diol?
The InChIKey is FWHRJJAINTVMBD-DEQVHRJGSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-10-13(17)14(18)12(16-10)7-9-15-8-6-11-4-2-3-5-11/h2-4,10,12-18H,6-9H2,1H3/t10-,12-,13+,14-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-2-[2-(2-cyclopenta-1,2,4-trien-1-ylethylamino)ethyl]-5-methylpyrrolidine-3,4-diol?
(2S,3S,4R,5S)-2-[2-(2-cyclopenta-1,2,4-trien-1-ylethylamino)ethyl]-5-methylpyrrolidine-3,4-diol has a molecular weight of 250.34 g/mol, XLogP of 0.09, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-2-[2-(2-cyclopenta-1,2,4-trien-1-ylethylamino)ethyl]-5-methylpyrrolidine-3,4-diol is sourced from PubChem (CID 177498507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).