propan-2-yl 3-[4-[4-(cyclopentylmethylcarbamoyloxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylate

C28H37FN2O6 — CID 155624544

IUPACpropan-2-yl 3-[4-[4-(cyclopentylmethylcarbamoyloxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylate
SMILESCc1noc(-c2ccc(OC3CCCC(F)(C(=O)OC(C)C)C3)cc2)c1COC(=O)NCC1CCCC1
InChIInChI=1S/C28H37FN2O6/c1-18(2)35-26(32)28(29)14-6-9-23(15-28)36-22-12-10-21(11-13-22)25-24(19(3)31-37-25)17-34-27(33)30-16-20-7-4-5-8-20/h10-13,18,20,23H,4-9,14-17H2,1-3H3,(H,30,33)
InChIKeyRXXINSCFFBVBSI-UHFFFAOYSA-N
MW516.61 g/mol
LogP6.05
Rot. Bonds9

About propan-2-yl 3-[4-[4-(cyclopentylmethylcarbamoyloxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylate

propan-2-yl 3-[4-[4-(cyclopentylmethylcarbamoyloxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylate (PubChem CID 155624544) has the molecular formula C28H37FN2O6 and a molecular weight of 516.61 g/mol. Its IUPAC name is propan-2-yl 3-[4-[4-(cyclopentylmethylcarbamoyloxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[4-[4-(cyclopentylmethylcarbamoyloxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylate
PubChem CID155624544
Molecular FormulaC28H37FN2O6
Molecular Weight516.61 g/mol
Exact Mass516.26
IUPAC Namepropan-2-yl 3-[4-[4-(cyclopentylmethylcarbamoyloxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylate
SMILESCc1noc(-c2ccc(OC3CCCC(F)(C(=O)OC(C)C)C3)cc2)c1COC(=O)NCC1CCCC1
InChIInChI=1S/C28H37FN2O6/c1-18(2)35-26(32)28(29)14-6-9-23(15-28)36-22-12-10-21(11-13-22)25-24(19(3)31-37-25)17-34-27(33)30-16-20-7-4-5-8-20/h10-13,18,20,23H,4-9,14-17H2,1-3H3,(H,30,33)
InChIKeyRXXINSCFFBVBSI-UHFFFAOYSA-N
XLogP6.05
TPSA99.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[5-(4-cyclohexyloxyphenyl)-3-methyl-1,2-oxazol-4-yl]methyl N-cyclobutyl-N-methylcarbamate
CID 167131352
5-(4-cyclohexyloxyphenyl)-4-(methoxymethyl)-3-methyl-1,2-oxazole
CID 167131340
2-[(1R,3R)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclohexyl]acetic acid
CID 155180612
trans-propan-2-yl (1R,3S)-1-fluoro-3-[[2-methyl-6-[1-methyl-5-(phenylmethoxycarbonylaminomethyl)triazol-4-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylate
CID 138719951
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
[3-methyl-5-(4-phenylphenyl)-1,2-oxazol-4-yl]methyl N-cyclopentylcarbamate
CID 141295959
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
1-[(3S)-3-[4-[3-methyl-4-(methylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexyl]ethanone
CID 142610736
cyclohexanecarboxylic acid;2-methylbutyl N-[[5-(4-hydroxyphenyl)-3-methyl-1,2-oxazol-4-yl]methyl]carbamate
CID 142610738
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-[[2-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 155180601
4-[4-(cyclopentylmethyl)-3-methyl-1,2-oxazol-5-yl]phenol
CID 175053393

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[4-[4-(cyclopentylmethylcarbamoyloxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylate?
The IUPAC name of propan-2-yl 3-[4-[4-(cyclopentylmethylcarbamoyloxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylate (CID 155624544) is propan-2-yl 3-[4-[4-(cyclopentylmethylcarbamoyloxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylate.
What is the SMILES notation for propan-2-yl 3-[4-[4-(cyclopentylmethylcarbamoyloxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylate?
The canonical SMILES for propan-2-yl 3-[4-[4-(cyclopentylmethylcarbamoyloxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylate is Cc1noc(-c2ccc(OC3CCCC(F)(C(=O)OC(C)C)C3)cc2)c1COC(=O)NCC1CCCC1.
What is the InChIKey of propan-2-yl 3-[4-[4-(cyclopentylmethylcarbamoyloxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylate?
The InChIKey is RXXINSCFFBVBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37FN2O6/c1-18(2)35-26(32)28(29)14-6-9-23(15-28)36-22-12-10-21(11-13-22)25-24(19(3)31-37-25)17-34-27(33)30-16-20-7-4-5-8-20/h10-13,18,20,23H,4-9,14-17H2,1-3H3,(H,30,33).
What are the key properties of propan-2-yl 3-[4-[4-(cyclopentylmethylcarbamoyloxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylate?
propan-2-yl 3-[4-[4-(cyclopentylmethylcarbamoyloxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylate has a molecular weight of 516.61 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[4-[4-(cyclopentylmethylcarbamoyloxymethyl)-3-methyl-1,2-oxazol-5-yl]phenoxy]-1-fluorocyclohexane-1-carboxylate is sourced from PubChem (CID 155624544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).