5-hydroxy-4-propyloxolan-2-one;1,2-oxazol-4-ylmethanamine;1-(1,2-oxazol-4-ylmethyl)-4-propylpyrrolidin-2-one;hydrochloride

C22H35ClN4O6 — CID 157083456

IUPAC5-hydroxy-4-propyloxolan-2-one;1,2-oxazol-4-ylmethanamine;1-(1,2-oxazol-4-ylmethyl)-4-propylpyrrolidin-2-one;hydrochloride
SMILESCCCC1CC(=O)N(Cc2cnoc2)C1.CCCC1CC(=O)OC1O.Cl.NCc1cnoc1
InChIInChI=1S/C11H16N2O2.C7H12O3.C4H6N2O.ClH/c1-2-3-9-4-11(14)13(6-9)7-10-5-12-15-8-10;1-2-3-5-4-6(8)10-7(5)9;5-1-4-2-6-7-3-4;/h5,8-9H,2-4,6-7H2,1H3;5,7,9H,2-4H2,1H3;2-3H,1,5H2;1H
InChIKeyDVVLXLQJWAVMAN-UHFFFAOYSA-N
MW487.00 g/mol
LogP3.05
Rot. Bonds7

About 5-hydroxy-4-propyloxolan-2-one;1,2-oxazol-4-ylmethanamine;1-(1,2-oxazol-4-ylmethyl)-4-propylpyrrolidin-2-one;hydrochloride

5-hydroxy-4-propyloxolan-2-one;1,2-oxazol-4-ylmethanamine;1-(1,2-oxazol-4-ylmethyl)-4-propylpyrrolidin-2-one;hydrochloride (PubChem CID 157083456) has the molecular formula C22H35ClN4O6 and a molecular weight of 487.00 g/mol. Its IUPAC name is 5-hydroxy-4-propyloxolan-2-one;1,2-oxazol-4-ylmethanamine;1-(1,2-oxazol-4-ylmethyl)-4-propylpyrrolidin-2-one;hydrochloride.

Molecular Properties

Compound Name5-hydroxy-4-propyloxolan-2-one;1,2-oxazol-4-ylmethanamine;1-(1,2-oxazol-4-ylmethyl)-4-propylpyrrolidin-2-one;hydrochloride
PubChem CID157083456
Molecular FormulaC22H35ClN4O6
Molecular Weight487.00 g/mol
Exact Mass486.22
IUPAC Name5-hydroxy-4-propyloxolan-2-one;1,2-oxazol-4-ylmethanamine;1-(1,2-oxazol-4-ylmethyl)-4-propylpyrrolidin-2-one;hydrochloride
SMILESCCCC1CC(=O)N(Cc2cnoc2)C1.CCCC1CC(=O)OC1O.Cl.NCc1cnoc1
InChIInChI=1S/C11H16N2O2.C7H12O3.C4H6N2O.ClH/c1-2-3-9-4-11(14)13(6-9)7-10-5-12-15-8-10;1-2-3-5-4-6(8)10-7(5)9;5-1-4-2-6-7-3-4;/h5,8-9H,2-4,6-7H2,1H3;5,7,9H,2-4H2,1H3;2-3H,1,5H2;1H
InChIKeyDVVLXLQJWAVMAN-UHFFFAOYSA-N
XLogP3.05
TPSA144.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.00
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

1-[[4-(aminomethyl)phenyl]methyl]-4-propylpyrrolidin-2-one
CID 104510978
5-hydroxy-4-propyloxolan-2-one
CID 23531071
5-(aminomethyl)-1-(1,2-oxazol-4-ylmethyl)piperidin-2-one
CID 82507791
2-[5-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]imidazol-1-yl]acetic acid;hydrochloride
CID 67521626
1-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-4-propylpyrrolidin-2-one
CID 104512655
1-(1H-imidazol-2-ylmethyl)-4-propylpyrrolidin-2-one
CID 67367469
1-[(2-chloro-3-methylimidazol-4-yl)methyl]-4-propylpyrrolidin-2-one
CID 67521377
3-fluoro-5-[(2-oxo-4-propylpyrrolidin-1-yl)methyl]benzenecarbothioamide
CID 104511879
4-propyl-1-[2-(sulfanylmethyl)prop-2-enyl]pyrrolidin-2-one
CID 103074087
4-(aminomethyl)-1-[(6-chloro-3-pyridinyl)methyl]pyrrolidin-2-one
CID 168660327
1-[[4-(aminomethyl)phenyl]methyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671137
methyl 2-(2-oxo-4-propylpyrrolidin-1-yl)acetate
CID 104511120

Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-4-propyloxolan-2-one;1,2-oxazol-4-ylmethanamine;1-(1,2-oxazol-4-ylmethyl)-4-propylpyrrolidin-2-one;hydrochloride?
The IUPAC name of 5-hydroxy-4-propyloxolan-2-one;1,2-oxazol-4-ylmethanamine;1-(1,2-oxazol-4-ylmethyl)-4-propylpyrrolidin-2-one;hydrochloride (CID 157083456) is 5-hydroxy-4-propyloxolan-2-one;1,2-oxazol-4-ylmethanamine;1-(1,2-oxazol-4-ylmethyl)-4-propylpyrrolidin-2-one;hydrochloride.
What is the SMILES notation for 5-hydroxy-4-propyloxolan-2-one;1,2-oxazol-4-ylmethanamine;1-(1,2-oxazol-4-ylmethyl)-4-propylpyrrolidin-2-one;hydrochloride?
The canonical SMILES for 5-hydroxy-4-propyloxolan-2-one;1,2-oxazol-4-ylmethanamine;1-(1,2-oxazol-4-ylmethyl)-4-propylpyrrolidin-2-one;hydrochloride is CCCC1CC(=O)N(Cc2cnoc2)C1.CCCC1CC(=O)OC1O.Cl.NCc1cnoc1.
What is the InChIKey of 5-hydroxy-4-propyloxolan-2-one;1,2-oxazol-4-ylmethanamine;1-(1,2-oxazol-4-ylmethyl)-4-propylpyrrolidin-2-one;hydrochloride?
The InChIKey is DVVLXLQJWAVMAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O2.C7H12O3.C4H6N2O.ClH/c1-2-3-9-4-11(14)13(6-9)7-10-5-12-15-8-10;1-2-3-5-4-6(8)10-7(5)9;5-1-4-2-6-7-3-4;/h5,8-9H,2-4,6-7H2,1H3;5,7,9H,2-4H2,1H3;2-3H,1,5H2;1H.
What are the key properties of 5-hydroxy-4-propyloxolan-2-one;1,2-oxazol-4-ylmethanamine;1-(1,2-oxazol-4-ylmethyl)-4-propylpyrrolidin-2-one;hydrochloride?
5-hydroxy-4-propyloxolan-2-one;1,2-oxazol-4-ylmethanamine;1-(1,2-oxazol-4-ylmethyl)-4-propylpyrrolidin-2-one;hydrochloride has a molecular weight of 487.00 g/mol, XLogP of 3.05, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-4-propyloxolan-2-one;1,2-oxazol-4-ylmethanamine;1-(1,2-oxazol-4-ylmethyl)-4-propylpyrrolidin-2-one;hydrochloride is sourced from PubChem (CID 157083456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).