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

C17H25N3O3 — CID 124849146

IUPAC1-[(2R)-1-methoxybutan-2-yl]-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
SMILESCC[C@H](COC)NC(=O)NC[C@@H]1CC(c2ccc(C)cc2)=NO1
InChIInChI=1S/C17H25N3O3/c1-4-14(11-22-3)19-17(21)18-10-15-9-16(20-23-15)13-7-5-12(2)6-8-13/h5-8,14-15H,4,9-11H2,1-3H3,(H2,18,19,21)/t14-,15+/m1/s1
InChIKeyOBWPRPLBJJHKOL-CABCVRRESA-N
MW319.41 g/mol
LogP2.21
Rot. Bonds7

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

1-[(2R)-1-methoxybutan-2-yl]-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea (PubChem CID 124849146) has the molecular formula C17H25N3O3 and a molecular weight of 319.41 g/mol. Its IUPAC name is 1-[(2R)-1-methoxybutan-2-yl]-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea.

Molecular Properties

Compound Name1-[(2R)-1-methoxybutan-2-yl]-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
PubChem CID124849146
Molecular FormulaC17H25N3O3
Molecular Weight319.41 g/mol
Exact Mass319.19
IUPAC Name1-[(2R)-1-methoxybutan-2-yl]-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
SMILESCC[C@H](COC)NC(=O)NC[C@@H]1CC(c2ccc(C)cc2)=NO1
InChIInChI=1S/C17H25N3O3/c1-4-14(11-22-3)19-17(21)18-10-15-9-16(20-23-15)13-7-5-12(2)6-8-13/h5-8,14-15H,4,9-11H2,1-3H3,(H2,18,19,21)/t14-,15+/m1/s1
InChIKeyOBWPRPLBJJHKOL-CABCVRRESA-N
XLogP2.21
TPSA71.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2R)-1-hydroxybutan-2-yl]-3-[[(5S)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 124847923
tert-butyl N-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]carbamate
CID 124709444
1-[(4-cyanophenyl)methyl]-3-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 100741697
1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-(2-pyrazol-1-ylethyl)urea
CID 119051656
N-methyl-1-[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methanamine
CID 42789312
(2R)-N-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-2-pyridin-3-yloxypropanamide
CID 125141361
1-[[(5R)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-3-[2-(2-methylpyrazol-3-yl)ethyl]urea
CID 124873809
N-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
CID 167894639
1-(cyclopropylmethyl)-3-[[(5S)-3-(3-fluoro-4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 124739703
1-[[3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methylcarbamoyl]piperidine-4-carboxylic acid
CID 122013456
1-(furan-2-ylmethyl)-3-[[(5R)-3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea
CID 124721358
3-(4-methylphenyl)-N-propyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 83288373

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-methoxybutan-2-yl]-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The IUPAC name of 1-[(2R)-1-methoxybutan-2-yl]-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea (CID 124849146) is 1-[(2R)-1-methoxybutan-2-yl]-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea.
What is the SMILES notation for 1-[(2R)-1-methoxybutan-2-yl]-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The canonical SMILES for 1-[(2R)-1-methoxybutan-2-yl]-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea is CC[C@H](COC)NC(=O)NC[C@@H]1CC(c2ccc(C)cc2)=NO1.
What is the InChIKey of 1-[(2R)-1-methoxybutan-2-yl]-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
The InChIKey is OBWPRPLBJJHKOL-CABCVRRESA-N. The full InChI is InChI=1S/C17H25N3O3/c1-4-14(11-22-3)19-17(21)18-10-15-9-16(20-23-15)13-7-5-12(2)6-8-13/h5-8,14-15H,4,9-11H2,1-3H3,(H2,18,19,21)/t14-,15+/m1/s1.
What are the key properties of 1-[(2R)-1-methoxybutan-2-yl]-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea?
1-[(2R)-1-methoxybutan-2-yl]-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea has a molecular weight of 319.41 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-methoxybutan-2-yl]-3-[[(5S)-3-(4-methylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]urea is sourced from PubChem (CID 124849146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).