1-[(2R)-1-hydroxybutan-2-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea

C16H23N3O4 — CID 124847923

IUPAC1-[(2R)-1-hydroxybutan-2-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
SMILESCC[C@H](CO)NC(=O)NC[C@@H]1CC(c2ccc(OC)cc2)=NO1
InChIInChI=1S/C16H23N3O4/c1-3-12(10-20)18-16(21)17-9-14-8-15(19-23-14)11-4-6-13(22-2)7-5-11/h4-7,12,14,20H,3,8-10H2,1-2H3,(H2,17,18,21)/t12-,14+/m1/s1
InChIKeyLTGZFXRGXSFQJC-OCCSQVGLSA-N
MW321.38 g/mol
LogP1.26
Rot. Bonds7

About 1-[(2R)-1-hydroxybutan-2-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea

1-[(2R)-1-hydroxybutan-2-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea (PubChem CID 124847923) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 1-[(2R)-1-hydroxybutan-2-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2R)-1-hydroxybutan-2-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
PubChem CID124847923
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name1-[(2R)-1-hydroxybutan-2-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
SMILESCC[C@H](CO)NC(=O)NC[C@@H]1CC(c2ccc(OC)cc2)=NO1
InChIInChI=1S/C16H23N3O4/c1-3-12(10-20)18-16(21)17-9-14-8-15(19-23-14)11-4-6-13(22-2)7-5-11/h4-7,12,14,20H,3,8-10H2,1-2H3,(H2,17,18,21)/t12-,14+/m1/s1
InChIKeyLTGZFXRGXSFQJC-OCCSQVGLSA-N
XLogP1.26
TPSA92.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2R)-1-methoxybutan-2-yl]-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 124849146
2,2,2-trifluoro-N-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 42648392
2,2,2-trifluoro-N-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]acetamide
CID 51689111
1-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 100752355
1-(furan-2-ylmethyl)-3-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 124721358
[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11310285
[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanol
CID 11041952
N-[4-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylamino]-4-oxobutyl]cyclopropanecarboxamide
CID 100747646
N-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenyl-1H-pyrazole-4-carboxamide
CID 138989465
(1R)-1-[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propan-1-ol
CID 15668477
N-[[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-methylpropanamide
CID 24715443
(5R)-5-(bromomethyl)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazole
CID 99994013

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-hydroxybutan-2-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The IUPAC name of 1-[(2R)-1-hydroxybutan-2-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea (CID 124847923) is 1-[(2R)-1-hydroxybutan-2-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea.
What is the SMILES notation for 1-[(2R)-1-hydroxybutan-2-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The canonical SMILES for 1-[(2R)-1-hydroxybutan-2-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea is CC[C@H](CO)NC(=O)NC[C@@H]1CC(c2ccc(OC)cc2)=NO1.
What is the InChIKey of 1-[(2R)-1-hydroxybutan-2-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The InChIKey is LTGZFXRGXSFQJC-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-3-12(10-20)18-16(21)17-9-14-8-15(19-23-14)11-4-6-13(22-2)7-5-11/h4-7,12,14,20H,3,8-10H2,1-2H3,(H2,17,18,21)/t12-,14+/m1/s1.
What are the key properties of 1-[(2R)-1-hydroxybutan-2-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
1-[(2R)-1-hydroxybutan-2-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea has a molecular weight of 321.38 g/mol, XLogP of 1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-hydroxybutan-2-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea is sourced from PubChem (CID 124847923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).