1-(4,4-dimethyl-2-oxooxan-3-yl)-3-(3-methyl-1,2-oxazol-4-yl)urea

C12H17N3O4 — CID 136571757

IUPAC1-(4,4-dimethyl-2-oxooxan-3-yl)-3-(3-methyl-1,2-oxazol-4-yl)urea
SMILESCc1nocc1NC(=O)NC1C(=O)OCCC1(C)C
InChIInChI=1S/C12H17N3O4/c1-7-8(6-19-15-7)13-11(17)14-9-10(16)18-5-4-12(9,2)3/h6,9H,4-5H2,1-3H3,(H2,13,14,17)
InChIKeyYDBWLGCDPGSTOT-UHFFFAOYSA-N
MW267.28 g/mol
LogP1.45
Rot. Bonds2

About 1-(4,4-dimethyl-2-oxooxan-3-yl)-3-(3-methyl-1,2-oxazol-4-yl)urea

1-(4,4-dimethyl-2-oxooxan-3-yl)-3-(3-methyl-1,2-oxazol-4-yl)urea (PubChem CID 136571757) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-(4,4-dimethyl-2-oxooxan-3-yl)-3-(3-methyl-1,2-oxazol-4-yl)urea.

Molecular Properties

Compound Name1-(4,4-dimethyl-2-oxooxan-3-yl)-3-(3-methyl-1,2-oxazol-4-yl)urea
PubChem CID136571757
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name1-(4,4-dimethyl-2-oxooxan-3-yl)-3-(3-methyl-1,2-oxazol-4-yl)urea
SMILESCc1nocc1NC(=O)NC1C(=O)OCCC1(C)C
InChIInChI=1S/C12H17N3O4/c1-7-8(6-19-15-7)13-11(17)14-9-10(16)18-5-4-12(9,2)3/h6,9H,4-5H2,1-3H3,(H2,13,14,17)
InChIKeyYDBWLGCDPGSTOT-UHFFFAOYSA-N
XLogP1.45
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-dimethyl-2-oxooxan-3-yl)-3-(3-methyl-1,2-oxazol-4-yl)urea?
The IUPAC name of 1-(4,4-dimethyl-2-oxooxan-3-yl)-3-(3-methyl-1,2-oxazol-4-yl)urea (CID 136571757) is 1-(4,4-dimethyl-2-oxooxan-3-yl)-3-(3-methyl-1,2-oxazol-4-yl)urea.
What is the SMILES notation for 1-(4,4-dimethyl-2-oxooxan-3-yl)-3-(3-methyl-1,2-oxazol-4-yl)urea?
The canonical SMILES for 1-(4,4-dimethyl-2-oxooxan-3-yl)-3-(3-methyl-1,2-oxazol-4-yl)urea is Cc1nocc1NC(=O)NC1C(=O)OCCC1(C)C.
What is the InChIKey of 1-(4,4-dimethyl-2-oxooxan-3-yl)-3-(3-methyl-1,2-oxazol-4-yl)urea?
The InChIKey is YDBWLGCDPGSTOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-7-8(6-19-15-7)13-11(17)14-9-10(16)18-5-4-12(9,2)3/h6,9H,4-5H2,1-3H3,(H2,13,14,17).
What are the key properties of 1-(4,4-dimethyl-2-oxooxan-3-yl)-3-(3-methyl-1,2-oxazol-4-yl)urea?
1-(4,4-dimethyl-2-oxooxan-3-yl)-3-(3-methyl-1,2-oxazol-4-yl)urea has a molecular weight of 267.28 g/mol, XLogP of 1.45, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-dimethyl-2-oxooxan-3-yl)-3-(3-methyl-1,2-oxazol-4-yl)urea is sourced from PubChem (CID 136571757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).