1-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(2S)-1-hydroxybutan-2-yl]urea

C12H21N3O3 — CID 99856758

IUPAC1-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
SMILESCC[C@@H](CO)NC(=O)N[C@H](C)c1c(C)noc1C
InChIInChI=1S/C12H21N3O3/c1-5-10(6-16)14-12(17)13-7(2)11-8(3)15-18-9(11)4/h7,10,16H,5-6H2,1-4H3,(H2,13,14,17)/t7-,10+/m1/s1
InChIKeyJUZPLQILWDAKQY-XCBNKYQSSA-N
MW255.32 g/mol
LogP1.42
Rot. Bonds5

About 1-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(2S)-1-hydroxybutan-2-yl]urea

1-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(2S)-1-hydroxybutan-2-yl]urea (PubChem CID 99856758) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is 1-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(2S)-1-hydroxybutan-2-yl]urea.

Molecular Properties

Compound Name1-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
PubChem CID99856758
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name1-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(2S)-1-hydroxybutan-2-yl]urea
SMILESCC[C@@H](CO)NC(=O)N[C@H](C)c1c(C)noc1C
InChIInChI=1S/C12H21N3O3/c1-5-10(6-16)14-12(17)13-7(2)11-8(3)15-18-9(11)4/h7,10,16H,5-6H2,1-4H3,(H2,13,14,17)/t7-,10+/m1/s1
InChIKeyJUZPLQILWDAKQY-XCBNKYQSSA-N
XLogP1.42
TPSA87.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 51.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(2S)-1-hydroxybutan-2-yl]urea with MolForge

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Related Compounds

1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(1-hydroxypentan-3-yl)urea
CID 111455508
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-methylurea
CID 115626660
(2R)-2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoylamino]-4-hydroxybutanoic acid
CID 107828295
2-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethylcarbamoylamino]acetic acid
CID 79242440
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2,2-difluoroacetamide
CID 103515802
3-chloro-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]propanamide
CID 79237007
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-4-hydroxypentanamide
CID 79237770
1-[(1S)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(1S)-1-(1,3-thiazol-2-yl)ethyl]urea
CID 96546435
3-ethyl-N-(1-hydroxybutan-2-yl)-5-methyl-1,2-oxazole-4-carboxamide
CID 43418034
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[2-(hydroxymethyl)cyclohexyl]urea
CID 111631027
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-(3-hydroxy-2,2,4-trimethylpentyl)urea
CID 109390007
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-2-(N'-hydroxycarbamimidoyl)butanamide
CID 79238531

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
The IUPAC name of 1-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(2S)-1-hydroxybutan-2-yl]urea (CID 99856758) is 1-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(2S)-1-hydroxybutan-2-yl]urea.
What is the SMILES notation for 1-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
The canonical SMILES for 1-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(2S)-1-hydroxybutan-2-yl]urea is CC[C@@H](CO)NC(=O)N[C@H](C)c1c(C)noc1C.
What is the InChIKey of 1-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
The InChIKey is JUZPLQILWDAKQY-XCBNKYQSSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-5-10(6-16)14-12(17)13-7(2)11-8(3)15-18-9(11)4/h7,10,16H,5-6H2,1-4H3,(H2,13,14,17)/t7-,10+/m1/s1.
What are the key properties of 1-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(2S)-1-hydroxybutan-2-yl]urea?
1-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(2S)-1-hydroxybutan-2-yl]urea has a molecular weight of 255.32 g/mol, XLogP of 1.42, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl]-3-[(2S)-1-hydroxybutan-2-yl]urea is sourced from PubChem (CID 99856758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).