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

C25H32N2O6 — CID 146814403

IUPACtrans-(1S,3S)-3-[4-[4-[[cyclopentyl(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)C1CCCC1
InChIInChI=1S/C25H32N2O6/c1-16-22(15-31-25(30)27(2)19-7-3-4-8-19)23(33-26-16)17-10-12-20(13-11-17)32-21-9-5-6-18(14-21)24(28)29/h10-13,18-19,21H,3-9,14-15H2,1-2H3,(H,28,29)/t18-,21-/m0/s1
InChIKeySAUMNKSTJNPCED-RXVVDRJESA-N
MW456.54 g/mol
LogP5.18
Rot. Bonds7

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

trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 146814403) has the molecular formula C25H32N2O6 and a molecular weight of 456.54 g/mol. Its IUPAC name is trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID146814403
Molecular FormulaC25H32N2O6
Molecular Weight456.54 g/mol
Exact Mass456.23
IUPAC Nametrans-(1S,3S)-3-[4-[4-[[cyclopentyl(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)C1CCCC1
InChIInChI=1S/C25H32N2O6/c1-16-22(15-31-25(30)27(2)19-7-3-4-8-19)23(33-26-16)17-10-12-20(13-11-17)32-21-9-5-6-18(14-21)24(28)29/h10-13,18-19,21H,3-9,14-15H2,1-2H3,(H,28,29)/t18-,21-/m0/s1
InChIKeySAUMNKSTJNPCED-RXVVDRJESA-N
XLogP5.18
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.54
LogP ≤ 55.18
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-[[cyclopentyl(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-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid (CID 146814403) is trans-(1S,3S)-3-[4-[4-[[cyclopentyl(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-[[cyclopentyl(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-[[cyclopentyl(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)C1CCCC1.
What is the InChIKey of trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is SAUMNKSTJNPCED-RXVVDRJESA-N. The full InChI is InChI=1S/C25H32N2O6/c1-16-22(15-31-25(30)27(2)19-7-3-4-8-19)23(33-26-16)17-10-12-20(13-11-17)32-21-9-5-6-18(14-21)24(28)29/h10-13,18-19,21H,3-9,14-15H2,1-2H3,(H,28,29)/t18-,21-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[4-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[4-[4-[[cyclopentyl(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 5.18, 7 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-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 146814403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).