trans-(1S,3S)-3-[4-[4-[[2-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid

C25H32N2O6 — CID 155180601

IUPACtrans-(1S,3S)-3-[4-[4-[[2-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1COC(=O)N(C)CCC1CC1
InChIInChI=1S/C25H32N2O6/c1-16-22(15-31-25(30)27(2)13-12-17-6-7-17)23(33-26-16)18-8-10-20(11-9-18)32-21-5-3-4-19(14-21)24(28)29/h8-11,17,19,21H,3-7,12-15H2,1-2H3,(H,28,29)/t19-,21-/m0/s1
InChIKeyGUGJWYSNCJESTG-FPOVZHCZSA-N
MW456.54 g/mol
LogP5.04
Rot. Bonds9

About trans-(1S,3S)-3-[4-[4-[[2-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid

trans-(1S,3S)-3-[4-[4-[[2-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 155180601) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is trans-(1S,3S)-3-[4-[4-[[2-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[4-[4-[[2-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID155180601
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Nametrans-(1S,3S)-3-[4-[4-[[2-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
SMILESCc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1COC(=O)N(C)CCC1CC1
InChIInChI=1S/C25H32N2O6/c1-16-22(15-31-25(30)27(2)13-12-17-6-7-17)23(33-26-16)18-8-10-20(11-9-18)32-21-5-3-4-19(14-21)24(28)29/h8-11,17,19,21H,3-7,12-15H2,1-2H3,(H,28,29)/t19-,21-/m0/s1
InChIKeyGUGJWYSNCJESTG-FPOVZHCZSA-N
XLogP5.04
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[4-[4-[[2-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 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) is trans-(1S,3S)-3-[4-[4-[[2-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[4-[4-[[2-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[4-[4-[[2-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid is Cc1noc(-c2ccc(O[C@H]3CCC[C@H](C(=O)O)C3)cc2)c1COC(=O)N(C)CCC1CC1.
What is the InChIKey of trans-(1S,3S)-3-[4-[4-[[2-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is GUGJWYSNCJESTG-FPOVZHCZSA-N. The full InChI is InChI=1S/C25H32N2O6/c1-16-22(15-31-25(30)27(2)13-12-17-6-7-17)23(33-26-16)18-8-10-20(11-9-18)32-21-5-3-4-19(14-21)24(28)29/h8-11,17,19,21H,3-7,12-15H2,1-2H3,(H,28,29)/t19-,21-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[4-[4-[[2-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[4-[4-[[2-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 456.54 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[4-[4-[[2-cyclopropylethyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155180601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).