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

C26H27ClN2O6 — CID 155153661

IUPACtrans-(1S,3S)-3-[4-[4-[[(4-chlorophenyl)methoxycarbonylamino]methyl]-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)c1CNC(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C26H27ClN2O6/c1-16-23(14-28-26(32)33-15-17-5-9-20(27)10-6-17)24(35-29-16)18-7-11-21(12-8-18)34-22-4-2-3-19(13-22)25(30)31/h5-12,19,22H,2-4,13-15H2,1H3,(H,28,32)(H,30,31)/t19-,22-/m0/s1
InChIKeyKQABZYOUYWUYDT-UGKGYDQZSA-N
MW498.96 g/mol
LogP5.75
Rot. Bonds8

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

trans-(1S,3S)-3-[4-[4-[[(4-chlorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 155153661) has the molecular formula C26H27ClN2O6 and a molecular weight of 498.96 g/mol. Its IUPAC name is trans-(1S,3S)-3-[4-[4-[[(4-chlorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,3S)-3-[4-[4-[[(4-chlorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid
PubChem CID155153661
Molecular FormulaC26H27ClN2O6
Molecular Weight498.96 g/mol
Exact Mass498.16
IUPAC Nametrans-(1S,3S)-3-[4-[4-[[(4-chlorophenyl)methoxycarbonylamino]methyl]-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)c1CNC(=O)OCc1ccc(Cl)cc1
InChIInChI=1S/C26H27ClN2O6/c1-16-23(14-28-26(32)33-15-17-5-9-20(27)10-6-17)24(35-29-16)18-7-11-21(12-8-18)34-22-4-2-3-19(13-22)25(30)31/h5-12,19,22H,2-4,13-15H2,1H3,(H,28,32)(H,30,31)/t19-,22-/m0/s1
InChIKeyKQABZYOUYWUYDT-UGKGYDQZSA-N
XLogP5.75
TPSA110.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.96
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,3S)-3-[4-[4-[[(4-chlorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1S,3S)-3-[4-[4-[[(4-chlorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid (CID 155153661) is trans-(1S,3S)-3-[4-[4-[[(4-chlorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,3S)-3-[4-[4-[[(4-chlorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1S,3S)-3-[4-[4-[[(4-chlorophenyl)methoxycarbonylamino]methyl]-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)c1CNC(=O)OCc1ccc(Cl)cc1.
What is the InChIKey of trans-(1S,3S)-3-[4-[4-[[(4-chlorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is KQABZYOUYWUYDT-UGKGYDQZSA-N. The full InChI is InChI=1S/C26H27ClN2O6/c1-16-23(14-28-26(32)33-15-17-5-9-20(27)10-6-17)24(35-29-16)18-7-11-21(12-8-18)34-22-4-2-3-19(13-22)25(30)31/h5-12,19,22H,2-4,13-15H2,1H3,(H,28,32)(H,30,31)/t19-,22-/m0/s1.
What are the key properties of trans-(1S,3S)-3-[4-[4-[[(4-chlorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid?
trans-(1S,3S)-3-[4-[4-[[(4-chlorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 498.96 g/mol, XLogP of 5.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,3S)-3-[4-[4-[[(4-chlorophenyl)methoxycarbonylamino]methyl]-3-methyl-1,2-oxazol-5-yl]phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 155153661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).