1-[5-(1-chloro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-4,5-dihydroxy-3-prop-2-enylimidazolidin-2-one

C13H18ClN3O4 — CID 20560717

IUPAC1-[5-(1-chloro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-4,5-dihydroxy-3-prop-2-enylimidazolidin-2-one
SMILESC=CCN1C(=O)N(c2cc(C(C)(C)CCl)on2)C(O)C1O
InChIInChI=1S/C13H18ClN3O4/c1-4-5-16-10(18)11(19)17(12(16)20)9-6-8(21-15-9)13(2,3)7-14/h4,6,10-11,18-19H,1,5,7H2,2-3H3
InChIKeyRHMMQEGGWGRTFP-UHFFFAOYSA-N
MW315.76 g/mol
LogP1.26
Rot. Bonds5

About 1-[5-(1-chloro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-4,5-dihydroxy-3-prop-2-enylimidazolidin-2-one

1-[5-(1-chloro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-4,5-dihydroxy-3-prop-2-enylimidazolidin-2-one (PubChem CID 20560717) has the molecular formula C13H18ClN3O4 and a molecular weight of 315.76 g/mol. Its IUPAC name is 1-[5-(1-chloro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-4,5-dihydroxy-3-prop-2-enylimidazolidin-2-one.

Molecular Properties

Compound Name1-[5-(1-chloro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-4,5-dihydroxy-3-prop-2-enylimidazolidin-2-one
PubChem CID20560717
Molecular FormulaC13H18ClN3O4
Molecular Weight315.76 g/mol
Exact Mass315.10
IUPAC Name1-[5-(1-chloro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-4,5-dihydroxy-3-prop-2-enylimidazolidin-2-one
SMILESC=CCN1C(=O)N(c2cc(C(C)(C)CCl)on2)C(O)C1O
InChIInChI=1S/C13H18ClN3O4/c1-4-5-16-10(18)11(19)17(12(16)20)9-6-8(21-15-9)13(2,3)7-14/h4,6,10-11,18-19H,1,5,7H2,2-3H3
InChIKeyRHMMQEGGWGRTFP-UHFFFAOYSA-N
XLogP1.26
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1-chloro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-4,5-dihydroxy-3-prop-2-enylimidazolidin-2-one?
The IUPAC name of 1-[5-(1-chloro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-4,5-dihydroxy-3-prop-2-enylimidazolidin-2-one (CID 20560717) is 1-[5-(1-chloro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-4,5-dihydroxy-3-prop-2-enylimidazolidin-2-one.
What is the SMILES notation for 1-[5-(1-chloro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-4,5-dihydroxy-3-prop-2-enylimidazolidin-2-one?
The canonical SMILES for 1-[5-(1-chloro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-4,5-dihydroxy-3-prop-2-enylimidazolidin-2-one is C=CCN1C(=O)N(c2cc(C(C)(C)CCl)on2)C(O)C1O.
What is the InChIKey of 1-[5-(1-chloro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-4,5-dihydroxy-3-prop-2-enylimidazolidin-2-one?
The InChIKey is RHMMQEGGWGRTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O4/c1-4-5-16-10(18)11(19)17(12(16)20)9-6-8(21-15-9)13(2,3)7-14/h4,6,10-11,18-19H,1,5,7H2,2-3H3.
What are the key properties of 1-[5-(1-chloro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-4,5-dihydroxy-3-prop-2-enylimidazolidin-2-one?
1-[5-(1-chloro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-4,5-dihydroxy-3-prop-2-enylimidazolidin-2-one has a molecular weight of 315.76 g/mol, XLogP of 1.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1-chloro-2-methylpropan-2-yl)-1,2-oxazol-3-yl]-4,5-dihydroxy-3-prop-2-enylimidazolidin-2-one is sourced from PubChem (CID 20560717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).