2-[[(5S)-5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

C31H30N2O4 — CID 57145112

IUPAC2-[[(5S)-5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC[C@@H]2N1CCCC1c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C31H30N2O4/c34-28(35)20-36-27-18-8-14-23-24(27)15-7-16-25(23)33-19-9-17-26(33)31-32-29(21-10-3-1-4-11-21)30(37-31)22-12-5-2-6-13-22/h1-6,8,10-14,18,25-26H,7,9,15-17,19-20H2,(H,34,35)/t25-,26?/m0/s1
InChIKeyRIEYXRPBTRTFGV-PMCHYTPCSA-N
MW494.59 g/mol
LogP6.69
Rot. Bonds7

About 2-[[(5S)-5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid

2-[[(5S)-5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (PubChem CID 57145112) has the molecular formula C31H30N2O4 and a molecular weight of 494.59 g/mol. Its IUPAC name is 2-[[(5S)-5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.

Molecular Properties

Compound Name2-[[(5S)-5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
PubChem CID57145112
Molecular FormulaC31H30N2O4
Molecular Weight494.59 g/mol
Exact Mass494.22
IUPAC Name2-[[(5S)-5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
SMILESO=C(O)COc1cccc2c1CCC[C@@H]2N1CCCC1c1nc(-c2ccccc2)c(-c2ccccc2)o1
InChIInChI=1S/C31H30N2O4/c34-28(35)20-36-27-18-8-14-23-24(27)15-7-16-25(23)33-19-9-17-26(33)31-32-29(21-10-3-1-4-11-21)30(37-31)22-12-5-2-6-13-22/h1-6,8,10-14,18,25-26H,7,9,15-17,19-20H2,(H,34,35)/t25-,26?/m0/s1
InChIKeyRIEYXRPBTRTFGV-PMCHYTPCSA-N
XLogP6.69
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)piperidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 18367393
2-[[5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-6-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 18367236
2-[3-[[(2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetic acid
CID 10139047
benzyl (2S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 57196602
2-[3-[[(2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetate
CID 91936166
2-[3-[[(2S)-2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]methyl]phenoxy]acetate
CID 91936165
2-[3-[3-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopentyl]phenoxy]acetic acid
CID 19358510
N-[(4,5-diphenyl-1,3-oxazol-2-yl)methyl]-5-methoxy-1,2,3,4-tetrahydronaphthalen-1-amine
CID 18367394
5-(carboxymethoxy)-1-(4-phenyl-N-sulfinatoanilino)-1,2,3,4-tetrahydronaphthalene
CID 67182587
2-[2-[(E)-2-(4,5-diphenyl-1,3-oxazol-2-yl)ethenyl]phenoxy]acetic acid
CID 10069380
2-[[5-[2-(2-oxo-3,4,5-triphenylimidazol-1-yl)ethyl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid
CID 15236832
3-[[(1S,2R)-2-(4,5-diphenyl-1,3-oxazol-2-yl)cyclopentyl]methyl]benzoic acid
CID 11327698

Frequently Asked Questions

What is the IUPAC name of 2-[[(5S)-5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The IUPAC name of 2-[[(5S)-5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid (CID 57145112) is 2-[[(5S)-5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid.
What is the SMILES notation for 2-[[(5S)-5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The canonical SMILES for 2-[[(5S)-5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is O=C(O)COc1cccc2c1CCC[C@@H]2N1CCCC1c1nc(-c2ccccc2)c(-c2ccccc2)o1.
What is the InChIKey of 2-[[(5S)-5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
The InChIKey is RIEYXRPBTRTFGV-PMCHYTPCSA-N. The full InChI is InChI=1S/C31H30N2O4/c34-28(35)20-36-27-18-8-14-23-24(27)15-7-16-25(23)33-19-9-17-26(33)31-32-29(21-10-3-1-4-11-21)30(37-31)22-12-5-2-6-13-22/h1-6,8,10-14,18,25-26H,7,9,15-17,19-20H2,(H,34,35)/t25-,26?/m0/s1.
What are the key properties of 2-[[(5S)-5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid?
2-[[(5S)-5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid has a molecular weight of 494.59 g/mol, XLogP of 6.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(5S)-5-[2-(4,5-diphenyl-1,3-oxazol-2-yl)pyrrolidin-1-yl]-5,6,7,8-tetrahydronaphthalen-1-yl]oxy]acetic acid is sourced from PubChem (CID 57145112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).