(3R,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propyloxolan-2-one

C9H17NO3 — CID 66645500

IUPAC(3R,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propyloxolan-2-one
SMILESCCC[C@@H]1C[C@@H]([C@@H](N)CO)OC1=O
InChIInChI=1S/C9H17NO3/c1-2-3-6-4-8(7(10)5-11)13-9(6)12/h6-8,11H,2-5,10H2,1H3/t6-,7+,8+/m1/s1
InChIKeyDIZQXFXMONSMFT-CSMHCCOUSA-N
MW187.24 g/mol
LogP0.04
Rot. Bonds4

About (3R,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propyloxolan-2-one

(3R,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propyloxolan-2-one (PubChem CID 66645500) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is (3R,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propyloxolan-2-one.

Molecular Properties

Compound Name(3R,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propyloxolan-2-one
PubChem CID66645500
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name(3R,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propyloxolan-2-one
SMILESCCC[C@@H]1C[C@@H]([C@@H](N)CO)OC1=O
InChIInChI=1S/C9H17NO3/c1-2-3-6-4-8(7(10)5-11)13-9(6)12/h6-8,11H,2-5,10H2,1H3/t6-,7+,8+/m1/s1
InChIKeyDIZQXFXMONSMFT-CSMHCCOUSA-N
XLogP0.04
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propyloxolan-2-one?
The IUPAC name of (3R,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propyloxolan-2-one (CID 66645500) is (3R,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propyloxolan-2-one.
What is the SMILES notation for (3R,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propyloxolan-2-one?
The canonical SMILES for (3R,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propyloxolan-2-one is CCC[C@@H]1C[C@@H]([C@@H](N)CO)OC1=O.
What is the InChIKey of (3R,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propyloxolan-2-one?
The InChIKey is DIZQXFXMONSMFT-CSMHCCOUSA-N. The full InChI is InChI=1S/C9H17NO3/c1-2-3-6-4-8(7(10)5-11)13-9(6)12/h6-8,11H,2-5,10H2,1H3/t6-,7+,8+/m1/s1.
What are the key properties of (3R,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propyloxolan-2-one?
(3R,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propyloxolan-2-one has a molecular weight of 187.24 g/mol, XLogP of 0.04, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5S)-5-[(1S)-1-amino-2-hydroxyethyl]-3-propyloxolan-2-one is sourced from PubChem (CID 66645500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).