1,3-dimethyl-1-[[(3S)-oxolan-3-yl]methyl]urea

C8H16N2O2 — CID 163816588

IUPAC1,3-dimethyl-1-[[(3S)-oxolan-3-yl]methyl]urea
SMILESCNC(=O)N(C)C[C@@H]1CCOC1
InChIInChI=1S/C8H16N2O2/c1-9-8(11)10(2)5-7-3-4-12-6-7/h7H,3-6H2,1-2H3,(H,9,11)/t7-/m0/s1
InChIKeyNRWIFQBWAFWAFV-ZETCQYMHSA-N
MW172.23 g/mol
LogP0.29
Rot. Bonds2

About 1,3-dimethyl-1-[[(3S)-oxolan-3-yl]methyl]urea

1,3-dimethyl-1-[[(3S)-oxolan-3-yl]methyl]urea (PubChem CID 163816588) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is 1,3-dimethyl-1-[[(3S)-oxolan-3-yl]methyl]urea.

Molecular Properties

Compound Name1,3-dimethyl-1-[[(3S)-oxolan-3-yl]methyl]urea
PubChem CID163816588
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name1,3-dimethyl-1-[[(3S)-oxolan-3-yl]methyl]urea
SMILESCNC(=O)N(C)C[C@@H]1CCOC1
InChIInChI=1S/C8H16N2O2/c1-9-8(11)10(2)5-7-3-4-12-6-7/h7H,3-6H2,1-2H3,(H,9,11)/t7-/m0/s1
InChIKeyNRWIFQBWAFWAFV-ZETCQYMHSA-N
XLogP0.29
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-methyl-N-(oxolan-3-ylmethyl)acetamide
CID 129016783
3-(3,5-dimethylphenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea
CID 110875836
3-(2,6-dimethylphenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea
CID 110875844
3-cyclobutyl-1-methyl-1-(oxan-3-ylmethyl)urea
CID 115618287
3-(furan-2-ylmethyl)-1-methyl-1-(oxolan-3-ylmethyl)urea
CID 91905754
3-(3-chloro-2-methylphenyl)-1-methyl-1-(oxolan-3-ylmethyl)urea
CID 110875829
1-methyl-1-(oxan-4-ylmethyl)-3-propylurea
CID 110752121
1-methyl-3-[2-[(1R,2R)-2-methylcyclohexyl]oxyethyl]-1-[[(3R)-oxolan-3-yl]methyl]urea
CID 129421266
2-(4-fluorophenyl)-N-methyl-N-[[(3R)-oxolan-3-yl]methyl]acetamide
CID 95973496
2-(4-fluorophenyl)-N-methyl-N-[[(3S)-oxolan-3-yl]methyl]acetamide
CID 95973495
1-methyl-1-(oxan-3-ylmethyl)urea
CID 63712445
1,3-dimethyl-1-(oxolan-2-ylmethyl)urea
CID 115590472

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-1-[[(3S)-oxolan-3-yl]methyl]urea?
The IUPAC name of 1,3-dimethyl-1-[[(3S)-oxolan-3-yl]methyl]urea (CID 163816588) is 1,3-dimethyl-1-[[(3S)-oxolan-3-yl]methyl]urea.
What is the SMILES notation for 1,3-dimethyl-1-[[(3S)-oxolan-3-yl]methyl]urea?
The canonical SMILES for 1,3-dimethyl-1-[[(3S)-oxolan-3-yl]methyl]urea is CNC(=O)N(C)C[C@@H]1CCOC1.
What is the InChIKey of 1,3-dimethyl-1-[[(3S)-oxolan-3-yl]methyl]urea?
The InChIKey is NRWIFQBWAFWAFV-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H16N2O2/c1-9-8(11)10(2)5-7-3-4-12-6-7/h7H,3-6H2,1-2H3,(H,9,11)/t7-/m0/s1.
What are the key properties of 1,3-dimethyl-1-[[(3S)-oxolan-3-yl]methyl]urea?
1,3-dimethyl-1-[[(3S)-oxolan-3-yl]methyl]urea has a molecular weight of 172.23 g/mol, XLogP of 0.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-1-[[(3S)-oxolan-3-yl]methyl]urea is sourced from PubChem (CID 163816588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).