1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-propan-2-ylurea

C10H20N2O4 — CID 176953237

IUPAC1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCC1OCCC(O)C1O
InChIInChI=1S/C10H20N2O4/c1-6(2)12-10(15)11-5-8-9(14)7(13)3-4-16-8/h6-9,13-14H,3-5H2,1-2H3,(H2,11,12,15)
InChIKeyOVDZELRWNIIYLJ-UHFFFAOYSA-N
MW232.28 g/mol
LogP-0.80
Rot. Bonds3

About 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-propan-2-ylurea

1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-propan-2-ylurea (PubChem CID 176953237) has the molecular formula C10H20N2O4 and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-propan-2-ylurea
PubChem CID176953237
Molecular FormulaC10H20N2O4
Molecular Weight232.28 g/mol
Exact Mass232.14
IUPAC Name1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)NCC1OCCC(O)C1O
InChIInChI=1S/C10H20N2O4/c1-6(2)12-10(15)11-5-8-9(14)7(13)3-4-16-8/h6-9,13-14H,3-5H2,1-2H3,(H2,11,12,15)
InChIKeyOVDZELRWNIIYLJ-UHFFFAOYSA-N
XLogP-0.80
TPSA90.82 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 5-0.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-propan-2-ylurea (CID 176953237) is 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-propan-2-ylurea is CC(C)NC(=O)NCC1OCCC(O)C1O.
What is the InChIKey of 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-propan-2-ylurea?
The InChIKey is OVDZELRWNIIYLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H20N2O4/c1-6(2)12-10(15)11-5-8-9(14)7(13)3-4-16-8/h6-9,13-14H,3-5H2,1-2H3,(H2,11,12,15).
What are the key properties of 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-propan-2-ylurea?
1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-propan-2-ylurea has a molecular weight of 232.28 g/mol, XLogP of -0.80, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dihydroxyoxan-2-yl)methyl]-3-propan-2-ylurea is sourced from PubChem (CID 176953237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).