[(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] (2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoate

C18H27NO3 — CID 99809914

IUPAC[(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] (2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoate
SMILESCC1=C[C@H](OC(=O)[C@H](C)Cc2c(C)noc2C)CC(C)(C)C1
InChIInChI=1S/C18H27NO3/c1-11-7-15(10-18(5,6)9-11)21-17(20)12(2)8-16-13(3)19-22-14(16)4/h7,12,15H,8-10H2,1-6H3/t12-,15+/m1/s1
InChIKeyZMOKDYASOUMMDM-DOMZBBRYSA-N
MW305.42 g/mol
LogP4.15
Rot. Bonds4

About [(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] (2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoate

[(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] (2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoate (PubChem CID 99809914) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is [(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] (2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoate.

Molecular Properties

Compound Name[(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] (2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoate
PubChem CID99809914
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name[(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] (2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoate
SMILESCC1=C[C@H](OC(=O)[C@H](C)Cc2c(C)noc2C)CC(C)(C)C1
InChIInChI=1S/C18H27NO3/c1-11-7-15(10-18(5,6)9-11)21-17(20)12(2)8-16-13(3)19-22-14(16)4/h7,12,15H,8-10H2,1-6H3/t12-,15+/m1/s1
InChIKeyZMOKDYASOUMMDM-DOMZBBRYSA-N
XLogP4.15
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoic acid
CID 92845870
3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-N-(3-phenylphenyl)propanamide
CID 154860282
3-amino-N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]cyclohexane-1-carboxamide;hydrochloride
CID 119797706
(3,3-dimethylcyclohexyl) 3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoate
CID 154841642
N-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-4,4-dimethylazepane-1-carboxamide
CID 71868178
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-methyl-3-(2,6,6-trimethyl-5,7-dihydro-4H-1-benzofuran-4-yl)urea
CID 51084689
1-[1-(3,5-dimethyl-1,2-oxazol-4-yl)propan-2-yl]-3-(1-hydroxypropan-2-yl)urea
CID 111439093
3-amino-1-(3,5-dimethyl-1,2-oxazol-4-yl)butan-2-one
CID 82407822
(2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-[(2R)-2-(1,3-thiazol-2-yl)piperidin-1-yl]propan-1-one
CID 95774325
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(4-phenylphenoxy)acetate
CID 2364688
(2R)-N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]-2-methylbutanamide
CID 98042032
N-[1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperidin-4-yl]-2-methylbutanamide
CID 75527495

Frequently Asked Questions

What is the IUPAC name of [(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] (2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoate?
The IUPAC name of [(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] (2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoate (CID 99809914) is [(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] (2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoate.
What is the SMILES notation for [(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] (2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoate?
The canonical SMILES for [(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] (2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoate is CC1=C[C@H](OC(=O)[C@H](C)Cc2c(C)noc2C)CC(C)(C)C1.
What is the InChIKey of [(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] (2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoate?
The InChIKey is ZMOKDYASOUMMDM-DOMZBBRYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-11-7-15(10-18(5,6)9-11)21-17(20)12(2)8-16-13(3)19-22-14(16)4/h7,12,15H,8-10H2,1-6H3/t12-,15+/m1/s1.
What are the key properties of [(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] (2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoate?
[(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] (2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoate has a molecular weight of 305.42 g/mol, XLogP of 4.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3,5,5-trimethylcyclohex-2-en-1-yl] (2R)-3-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methylpropanoate is sourced from PubChem (CID 99809914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).