(2S,5S)-5-(2-aminoethyl)-2-prop-2-enyloxolan-3-one

C9H15NO2 — CID 144744560

IUPAC(2S,5S)-5-(2-aminoethyl)-2-prop-2-enyloxolan-3-one
SMILESC=CC[C@@H]1O[C@@H](CCN)CC1=O
InChIInChI=1S/C9H15NO2/c1-2-3-9-8(11)6-7(12-9)4-5-10/h2,7,9H,1,3-6,10H2/t7-,9-/m0/s1
InChIKeyROGIBWODHMHVND-CBAPKCEASA-N
MW169.22 g/mol
LogP0.64
Rot. Bonds4

About (2S,5S)-5-(2-aminoethyl)-2-prop-2-enyloxolan-3-one

(2S,5S)-5-(2-aminoethyl)-2-prop-2-enyloxolan-3-one (PubChem CID 144744560) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (2S,5S)-5-(2-aminoethyl)-2-prop-2-enyloxolan-3-one.

Molecular Properties

Compound Name(2S,5S)-5-(2-aminoethyl)-2-prop-2-enyloxolan-3-one
PubChem CID144744560
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(2S,5S)-5-(2-aminoethyl)-2-prop-2-enyloxolan-3-one
SMILESC=CC[C@@H]1O[C@@H](CCN)CC1=O
InChIInChI=1S/C9H15NO2/c1-2-3-9-8(11)6-7(12-9)4-5-10/h2,7,9H,1,3-6,10H2/t7-,9-/m0/s1
InChIKeyROGIBWODHMHVND-CBAPKCEASA-N
XLogP0.64
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

CID 69191098
CID 69191098

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-(2-aminoethyl)-2-prop-2-enyloxolan-3-one?
The IUPAC name of (2S,5S)-5-(2-aminoethyl)-2-prop-2-enyloxolan-3-one (CID 144744560) is (2S,5S)-5-(2-aminoethyl)-2-prop-2-enyloxolan-3-one.
What is the SMILES notation for (2S,5S)-5-(2-aminoethyl)-2-prop-2-enyloxolan-3-one?
The canonical SMILES for (2S,5S)-5-(2-aminoethyl)-2-prop-2-enyloxolan-3-one is C=CC[C@@H]1O[C@@H](CCN)CC1=O.
What is the InChIKey of (2S,5S)-5-(2-aminoethyl)-2-prop-2-enyloxolan-3-one?
The InChIKey is ROGIBWODHMHVND-CBAPKCEASA-N. The full InChI is InChI=1S/C9H15NO2/c1-2-3-9-8(11)6-7(12-9)4-5-10/h2,7,9H,1,3-6,10H2/t7-,9-/m0/s1.
What are the key properties of (2S,5S)-5-(2-aminoethyl)-2-prop-2-enyloxolan-3-one?
(2S,5S)-5-(2-aminoethyl)-2-prop-2-enyloxolan-3-one has a molecular weight of 169.22 g/mol, XLogP of 0.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-(2-aminoethyl)-2-prop-2-enyloxolan-3-one is sourced from PubChem (CID 144744560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).