trans-(1S,3S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine

C20H28N2O2 — CID 56774197

IUPACtrans-(1S,3S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine
SMILESCOc1ccc(-c2cc(C[C@@H]3C[C@H](NC(C)C)C3(C)C)no2)cc1
InChIInChI=1S/C20H28N2O2/c1-13(2)21-19-11-15(20(19,3)4)10-16-12-18(24-22-16)14-6-8-17(23-5)9-7-14/h6-9,12-13,15,19,21H,10-11H2,1-5H3/t15-,19+/m1/s1
InChIKeyKDLFMHJYXDXKQO-BEFAXECRSA-N
MW328.46 g/mol
LogP4.31
Rot. Bonds6

About trans-(1S,3S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine

trans-(1S,3S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine (PubChem CID 56774197) has the molecular formula C20H28N2O2 and a molecular weight of 328.46 g/mol. Its IUPAC name is trans-(1S,3S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine
PubChem CID56774197
Molecular FormulaC20H28N2O2
Molecular Weight328.46 g/mol
Exact Mass328.22
IUPAC Nametrans-(1S,3S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine
SMILESCOc1ccc(-c2cc(C[C@@H]3C[C@H](NC(C)C)C3(C)C)no2)cc1
InChIInChI=1S/C20H28N2O2/c1-13(2)21-19-11-15(20(19,3)4)10-16-12-18(24-22-16)14-6-8-17(23-5)9-7-14/h6-9,12-13,15,19,21H,10-11H2,1-5H3/t15-,19+/m1/s1
InChIKeyKDLFMHJYXDXKQO-BEFAXECRSA-N
XLogP4.31
TPSA47.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S,3S)-2,2-dimethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]cyclobutyl]-2-methylpropanamide
CID 56774321
3-ethyl-5-(4-methoxyphenyl)-1,2-oxazole
CID 59226263
2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-N-propan-2-ylacetamide
CID 16879102
N-[(1S,3S)-2,2-dimethyl-3-[(5-phenyl-1,2-oxazol-3-yl)methyl]cyclobutyl]methanesulfonamide
CID 56774103
6-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-2-[(propan-2-ylamino)methyl]oxan-3-ol
CID 162800550
3,5-bis(4-methoxyphenyl)-1,2-oxazole
CID 10956920
2-O-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 16870041
2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]-N-prop-2-enylacetamide
CID 16879106
N-[(1S,3S)-2,2-dimethyl-3-[[5-[(N-methylanilino)methyl]-1,2-oxazol-3-yl]methyl]cyclobutyl]-4-methoxybenzamide
CID 56774375
4-methoxy-N-[[5-(4-methylphenyl)-1,2-oxazol-3-yl]methyl]benzamide
CID 16866605
2-[(3R,4S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]piperidin-4-yl]acetic acid
CID 26743332
5-(4-methoxyphenyl)-1,2-oxazole-3-carbonyl chloride
CID 43840572

Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine?
The IUPAC name of trans-(1S,3S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine (CID 56774197) is trans-(1S,3S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine.
What is the SMILES notation for trans-(1S,3S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine?
The canonical SMILES for trans-(1S,3S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine is COc1ccc(-c2cc(C[C@@H]3C[C@H](NC(C)C)C3(C)C)no2)cc1.
What is the InChIKey of trans-(1S,3S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine?
The InChIKey is KDLFMHJYXDXKQO-BEFAXECRSA-N. The full InChI is InChI=1S/C20H28N2O2/c1-13(2)21-19-11-15(20(19,3)4)10-16-12-18(24-22-16)14-6-8-17(23-5)9-7-14/h6-9,12-13,15,19,21H,10-11H2,1-5H3/t15-,19+/m1/s1.
What are the key properties of trans-(1S,3S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine?
trans-(1S,3S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine has a molecular weight of 328.46 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]methyl]-2,2-dimethyl-N-propan-2-ylcyclobutan-1-amine is sourced from PubChem (CID 56774197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).