(4R,5S)-4,5-dimethyl-3-(propylamino)oxolan-2-one

C9H17NO2 — CID 59116442

IUPAC(4R,5S)-4,5-dimethyl-3-(propylamino)oxolan-2-one
SMILESCCCNC1C(=O)O[C@@H](C)[C@@H]1C
InChIInChI=1S/C9H17NO2/c1-4-5-10-8-6(2)7(3)12-9(8)11/h6-8,10H,4-5H2,1-3H3/t6-,7-,8?/m0/s1
InChIKeyHIJWAOFOYBBBHZ-WPZUCAASSA-N
MW171.24 g/mol
LogP0.94
Rot. Bonds3

About (4R,5S)-4,5-dimethyl-3-(propylamino)oxolan-2-one

(4R,5S)-4,5-dimethyl-3-(propylamino)oxolan-2-one (PubChem CID 59116442) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is (4R,5S)-4,5-dimethyl-3-(propylamino)oxolan-2-one.

Molecular Properties

Compound Name(4R,5S)-4,5-dimethyl-3-(propylamino)oxolan-2-one
PubChem CID59116442
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name(4R,5S)-4,5-dimethyl-3-(propylamino)oxolan-2-one
SMILESCCCNC1C(=O)O[C@@H](C)[C@@H]1C
InChIInChI=1S/C9H17NO2/c1-4-5-10-8-6(2)7(3)12-9(8)11/h6-8,10H,4-5H2,1-3H3/t6-,7-,8?/m0/s1
InChIKeyHIJWAOFOYBBBHZ-WPZUCAASSA-N
XLogP0.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R,5S)-4,5-dimethyl-3-(propylamino)oxolan-2-one?
The IUPAC name of (4R,5S)-4,5-dimethyl-3-(propylamino)oxolan-2-one (CID 59116442) is (4R,5S)-4,5-dimethyl-3-(propylamino)oxolan-2-one.
What is the SMILES notation for (4R,5S)-4,5-dimethyl-3-(propylamino)oxolan-2-one?
The canonical SMILES for (4R,5S)-4,5-dimethyl-3-(propylamino)oxolan-2-one is CCCNC1C(=O)O[C@@H](C)[C@@H]1C.
What is the InChIKey of (4R,5S)-4,5-dimethyl-3-(propylamino)oxolan-2-one?
The InChIKey is HIJWAOFOYBBBHZ-WPZUCAASSA-N. The full InChI is InChI=1S/C9H17NO2/c1-4-5-10-8-6(2)7(3)12-9(8)11/h6-8,10H,4-5H2,1-3H3/t6-,7-,8?/m0/s1.
What are the key properties of (4R,5S)-4,5-dimethyl-3-(propylamino)oxolan-2-one?
(4R,5S)-4,5-dimethyl-3-(propylamino)oxolan-2-one has a molecular weight of 171.24 g/mol, XLogP of 0.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-4,5-dimethyl-3-(propylamino)oxolan-2-one is sourced from PubChem (CID 59116442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).