methyl (3R,5S)-5-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]oxane-3-carboxylate

C25H32N2O7 — CID 155431122

IUPACmethyl (3R,5S)-5-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]oxane-3-carboxylate
SMILESCOC(=O)[C@H]1COC[C@@H](Oc2ccc(-c3onc(C)c3COC(=O)N(C)C3CCCC3)cc2)C1
InChIInChI=1S/C25H32N2O7/c1-16-22(15-32-25(29)27(2)19-6-4-5-7-19)23(34-26-16)17-8-10-20(11-9-17)33-21-12-18(13-31-14-21)24(28)30-3/h8-11,18-19,21H,4-7,12-15H2,1-3H3/t18-,21+/m1/s1
InChIKeyZSXPVEWJBIVSOG-NQIIRXRSSA-N
MW472.54 g/mol
LogP4.12
Rot. Bonds7

About methyl (3R,5S)-5-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]oxane-3-carboxylate

methyl (3R,5S)-5-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]oxane-3-carboxylate (PubChem CID 155431122) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is methyl (3R,5S)-5-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]oxane-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5S)-5-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]oxane-3-carboxylate
PubChem CID155431122
Molecular FormulaC25H32N2O7
Molecular Weight472.54 g/mol
Exact Mass472.22
IUPAC Namemethyl (3R,5S)-5-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]oxane-3-carboxylate
SMILESCOC(=O)[C@H]1COC[C@@H](Oc2ccc(-c3onc(C)c3COC(=O)N(C)C3CCCC3)cc2)C1
InChIInChI=1S/C25H32N2O7/c1-16-22(15-32-25(29)27(2)19-6-4-5-7-19)23(34-26-16)17-8-10-20(11-9-17)33-21-12-18(13-31-14-21)24(28)30-3/h8-11,18-19,21H,4-7,12-15H2,1-3H3/t18-,21+/m1/s1
InChIKeyZSXPVEWJBIVSOG-NQIIRXRSSA-N
XLogP4.12
TPSA100.33 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.54
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[5-(4-cyclohexyloxyphenyl)-3-methyl-1,2-oxazol-4-yl]methyl N-cyclobutyl-N-methylcarbamate
CID 167131352
3-[[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]methyl]cyclobutane-1-carboxylic acid
CID 155415126
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
5-(4-cyclohexyloxyphenyl)-4-(methoxymethyl)-3-methyl-1,2-oxazole
CID 167131340
trans-(1S,3S)-3-[4-[3-methyl-4-[[methyl(3-methylbutyl)carbamoyl]oxymethyl]-1,2-oxazol-5-yl]phenoxy]cyclopentane-1-carboxylic acid
CID 162769179
1-[(3S)-3-[4-[3-methyl-4-(methylaminomethyl)-1,2-oxazol-5-yl]phenoxy]cyclohexyl]ethanone
CID 142610736
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-(1S,3S)-3-[4-[4-[[[cyclopentyl(methyl)carbamoyl]amino]methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-5-methyl-1,2-oxazol-3-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid;trans-(1S,3S)-3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,3-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylic acid
CID 163807560
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
[3-methyl-5-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]methyl N-cyclopentyl-N-methylcarbamate
CID 174050413
ethyl 3-[4-[5-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1-methylpyrazol-4-yl]phenoxy]cyclopentane-1-carboxylate
CID 175167576
cis-propan-2-yl (1R,3S)-3-[4-[3-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-4-yl]phenoxy]cyclohexane-1-carboxylate
CID 155009391

Frequently Asked Questions

What is the IUPAC name of methyl (3R,5S)-5-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]oxane-3-carboxylate?
The IUPAC name of methyl (3R,5S)-5-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]oxane-3-carboxylate (CID 155431122) is methyl (3R,5S)-5-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]oxane-3-carboxylate.
What is the SMILES notation for methyl (3R,5S)-5-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]oxane-3-carboxylate?
The canonical SMILES for methyl (3R,5S)-5-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]oxane-3-carboxylate is COC(=O)[C@H]1COC[C@@H](Oc2ccc(-c3onc(C)c3COC(=O)N(C)C3CCCC3)cc2)C1.
What is the InChIKey of methyl (3R,5S)-5-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]oxane-3-carboxylate?
The InChIKey is ZSXPVEWJBIVSOG-NQIIRXRSSA-N. The full InChI is InChI=1S/C25H32N2O7/c1-16-22(15-32-25(29)27(2)19-6-4-5-7-19)23(34-26-16)17-8-10-20(11-9-17)33-21-12-18(13-31-14-21)24(28)30-3/h8-11,18-19,21H,4-7,12-15H2,1-3H3/t18-,21+/m1/s1.
What are the key properties of methyl (3R,5S)-5-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]oxane-3-carboxylate?
methyl (3R,5S)-5-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]oxane-3-carboxylate has a molecular weight of 472.54 g/mol, XLogP of 4.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5S)-5-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]oxane-3-carboxylate is sourced from PubChem (CID 155431122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).