cyclohexanecarboxylic acid;2-methylbutyl N-[[5-(4-hydroxyphenyl)-3-methyl-1,2-oxazol-4-yl]methyl]carbamate

C24H34N2O6 — CID 142610738

IUPACcyclohexanecarboxylic acid;2-methylbutyl N-[[5-(4-hydroxyphenyl)-3-methyl-1,2-oxazol-4-yl]methyl]carbamate
SMILESCCC(C)COC(=O)NCc1c(C)noc1-c1ccc(O)cc1.O=C(O)C1CCCCC1
InChIInChI=1S/C17H22N2O4.C7H12O2/c1-4-11(2)10-22-17(21)18-9-15-12(3)19-23-16(15)13-5-7-14(20)8-6-13;8-7(9)6-4-2-1-3-5-6/h5-8,11,20H,4,9-10H2,1-3H3,(H,18,21);6H,1-5H2,(H,8,9)
InChIKeyQEEJVQIHEHEPBJ-UHFFFAOYSA-N
MW446.54 g/mol
LogP5.28
Rot. Bonds7

About cyclohexanecarboxylic acid;2-methylbutyl N-[[5-(4-hydroxyphenyl)-3-methyl-1,2-oxazol-4-yl]methyl]carbamate

cyclohexanecarboxylic acid;2-methylbutyl N-[[5-(4-hydroxyphenyl)-3-methyl-1,2-oxazol-4-yl]methyl]carbamate (PubChem CID 142610738) has the molecular formula C24H34N2O6 and a molecular weight of 446.54 g/mol. Its IUPAC name is cyclohexanecarboxylic acid;2-methylbutyl N-[[5-(4-hydroxyphenyl)-3-methyl-1,2-oxazol-4-yl]methyl]carbamate.

Molecular Properties

Compound Namecyclohexanecarboxylic acid;2-methylbutyl N-[[5-(4-hydroxyphenyl)-3-methyl-1,2-oxazol-4-yl]methyl]carbamate
PubChem CID142610738
Molecular FormulaC24H34N2O6
Molecular Weight446.54 g/mol
Exact Mass446.24
IUPAC Namecyclohexanecarboxylic acid;2-methylbutyl N-[[5-(4-hydroxyphenyl)-3-methyl-1,2-oxazol-4-yl]methyl]carbamate
SMILESCCC(C)COC(=O)NCc1c(C)noc1-c1ccc(O)cc1.O=C(O)C1CCCCC1
InChIInChI=1S/C17H22N2O4.C7H12O2/c1-4-11(2)10-22-17(21)18-9-15-12(3)19-23-16(15)13-5-7-14(20)8-6-13;8-7(9)6-4-2-1-3-5-6/h5-8,11,20H,4,9-10H2,1-3H3,(H,18,21);6H,1-5H2,(H,8,9)
InChIKeyQEEJVQIHEHEPBJ-UHFFFAOYSA-N
XLogP5.28
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.54
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl N-[[5-(4-hydroxyphenyl)-3-methyl-1,2-oxazol-4-yl]methyl]carbamate
CID 142610795
[3-methyl-5-(4-phenylphenyl)-1,2-oxazol-4-yl]methyl N-cyclopentylcarbamate
CID 141295959
4-[4-(cyclopentylmethyl)-3-methyl-1,2-oxazol-5-yl]phenol
CID 175053393
3-[[4-methyl-6-[3-methyl-4-(phenylmethoxycarbonylaminomethyl)-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155144214
N-[[5-(4-bromophenyl)-3-methyl-1,2-oxazol-4-yl]methyl]-1-cyclohexylmethanamine
CID 66578383
(3S)-3-[[6-[4-[[(3-fluorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155153675
trans-(1S,3S)-3-[4-[4-[2-[(1R)-1-cyclopropylethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 157370223
propan-2-yl 3-[4-[4-(cyclopentylmethylcarbamoyloxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylate
CID 155624544
3-[[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]methyl]cyclobutane-1-carboxylic acid
CID 155415126
3-[4-[4-[[(1R)-1-cyclohexylethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 175789661
trans-(1S,3S)-3-[4-[4-[[(1R,5S)-3-azabicyclo[3.1.0]hexane-3-carbonyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 155180609
[5-(4-cyclohexyloxyphenyl)-3-methyl-1,2-oxazol-4-yl]methyl N-cyclobutyl-N-methylcarbamate
CID 167131352

Frequently Asked Questions

What is the IUPAC name of cyclohexanecarboxylic acid;2-methylbutyl N-[[5-(4-hydroxyphenyl)-3-methyl-1,2-oxazol-4-yl]methyl]carbamate?
The IUPAC name of cyclohexanecarboxylic acid;2-methylbutyl N-[[5-(4-hydroxyphenyl)-3-methyl-1,2-oxazol-4-yl]methyl]carbamate (CID 142610738) is cyclohexanecarboxylic acid;2-methylbutyl N-[[5-(4-hydroxyphenyl)-3-methyl-1,2-oxazol-4-yl]methyl]carbamate.
What is the SMILES notation for cyclohexanecarboxylic acid;2-methylbutyl N-[[5-(4-hydroxyphenyl)-3-methyl-1,2-oxazol-4-yl]methyl]carbamate?
The canonical SMILES for cyclohexanecarboxylic acid;2-methylbutyl N-[[5-(4-hydroxyphenyl)-3-methyl-1,2-oxazol-4-yl]methyl]carbamate is CCC(C)COC(=O)NCc1c(C)noc1-c1ccc(O)cc1.O=C(O)C1CCCCC1.
What is the InChIKey of cyclohexanecarboxylic acid;2-methylbutyl N-[[5-(4-hydroxyphenyl)-3-methyl-1,2-oxazol-4-yl]methyl]carbamate?
The InChIKey is QEEJVQIHEHEPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4.C7H12O2/c1-4-11(2)10-22-17(21)18-9-15-12(3)19-23-16(15)13-5-7-14(20)8-6-13;8-7(9)6-4-2-1-3-5-6/h5-8,11,20H,4,9-10H2,1-3H3,(H,18,21);6H,1-5H2,(H,8,9).
What are the key properties of cyclohexanecarboxylic acid;2-methylbutyl N-[[5-(4-hydroxyphenyl)-3-methyl-1,2-oxazol-4-yl]methyl]carbamate?
cyclohexanecarboxylic acid;2-methylbutyl N-[[5-(4-hydroxyphenyl)-3-methyl-1,2-oxazol-4-yl]methyl]carbamate has a molecular weight of 446.54 g/mol, XLogP of 5.28, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexanecarboxylic acid;2-methylbutyl N-[[5-(4-hydroxyphenyl)-3-methyl-1,2-oxazol-4-yl]methyl]carbamate is sourced from PubChem (CID 142610738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).