(3S,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propan-2-yloxolan-2-one;hydrochloride

C9H18ClNO3 — CID 66645582

IUPAC(3S,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propan-2-yloxolan-2-one;hydrochloride
SMILESCC(C)[C@@H]1C[C@@H]([C@@H](N)CO)OC1=O.Cl
InChIInChI=1S/C9H17NO3.ClH/c1-5(2)6-3-8(7(10)4-11)13-9(6)12;/h5-8,11H,3-4,10H2,1-2H3;1H/t6-,7-,8-;/m0./s1
InChIKeyRNEDKOBVAXTUDJ-WQYNNSOESA-N
MW223.70 g/mol
LogP0.32
Rot. Bonds3

About (3S,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propan-2-yloxolan-2-one;hydrochloride

(3S,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propan-2-yloxolan-2-one;hydrochloride (PubChem CID 66645582) has the molecular formula C9H18ClNO3 and a molecular weight of 223.70 g/mol. Its IUPAC name is (3S,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propan-2-yloxolan-2-one;hydrochloride.

Molecular Properties

Compound Name(3S,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propan-2-yloxolan-2-one;hydrochloride
PubChem CID66645582
Molecular FormulaC9H18ClNO3
Molecular Weight223.70 g/mol
Exact Mass223.10
IUPAC Name(3S,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propan-2-yloxolan-2-one;hydrochloride
SMILESCC(C)[C@@H]1C[C@@H]([C@@H](N)CO)OC1=O.Cl
InChIInChI=1S/C9H17NO3.ClH/c1-5(2)6-3-8(7(10)4-11)13-9(6)12;/h5-8,11H,3-4,10H2,1-2H3;1H/t6-,7-,8-;/m0./s1
InChIKeyRNEDKOBVAXTUDJ-WQYNNSOESA-N
XLogP0.32
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.70
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propan-2-yloxolan-2-one;hydrochloride?
The IUPAC name of (3S,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propan-2-yloxolan-2-one;hydrochloride (CID 66645582) is (3S,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propan-2-yloxolan-2-one;hydrochloride.
What is the SMILES notation for (3S,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propan-2-yloxolan-2-one;hydrochloride?
The canonical SMILES for (3S,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propan-2-yloxolan-2-one;hydrochloride is CC(C)[C@@H]1C[C@@H]([C@@H](N)CO)OC1=O.Cl.
What is the InChIKey of (3S,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propan-2-yloxolan-2-one;hydrochloride?
The InChIKey is RNEDKOBVAXTUDJ-WQYNNSOESA-N. The full InChI is InChI=1S/C9H17NO3.ClH/c1-5(2)6-3-8(7(10)4-11)13-9(6)12;/h5-8,11H,3-4,10H2,1-2H3;1H/t6-,7-,8-;/m0./s1.
What are the key properties of (3S,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propan-2-yloxolan-2-one;hydrochloride?
(3S,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propan-2-yloxolan-2-one;hydrochloride has a molecular weight of 223.70 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propan-2-yloxolan-2-one;hydrochloride is sourced from PubChem (CID 66645582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).