(3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid

C32H32N2O6 — CID 10370056

IUPAC(3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(CC[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C32H32N2O6/c1-22-29(33-30(39-22)24-8-4-2-5-9-24)18-19-38-26-16-13-23(14-17-26)12-15-25-20-34(21-28(25)31(35)36)32(37)40-27-10-6-3-7-11-27/h2-11,13-14,16-17,25,28H,12,15,18-21H2,1H3,(H,35,36)/t25-,28+/m1/s1
InChIKeyJHPSLFHGWGTITM-NAKRPHOHSA-N
MW540.62 g/mol
LogP6.04
Rot. Bonds10

About (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid

(3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 10370056) has the molecular formula C32H32N2O6 and a molecular weight of 540.62 g/mol. Its IUPAC name is (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
PubChem CID10370056
Molecular FormulaC32H32N2O6
Molecular Weight540.62 g/mol
Exact Mass540.23
IUPAC Name(3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCc1oc(-c2ccccc2)nc1CCOc1ccc(CC[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1
InChIInChI=1S/C32H32N2O6/c1-22-29(33-30(39-22)24-8-4-2-5-9-24)18-19-38-26-16-13-23(14-17-26)12-15-25-20-34(21-28(25)31(35)36)32(37)40-27-10-6-3-7-11-27/h2-11,13-14,16-17,25,28H,12,15,18-21H2,1H3,(H,35,36)/t25-,28+/m1/s1
InChIKeyJHPSLFHGWGTITM-NAKRPHOHSA-N
XLogP6.04
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.62
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid (CID 10370056) is (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(CC[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)cc1.
What is the InChIKey of (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid?
The InChIKey is JHPSLFHGWGTITM-NAKRPHOHSA-N. The full InChI is InChI=1S/C32H32N2O6/c1-22-29(33-30(39-22)24-8-4-2-5-9-24)18-19-38-26-16-13-23(14-17-26)12-15-25-20-34(21-28(25)31(35)36)32(37)40-27-10-6-3-7-11-27/h2-11,13-14,16-17,25,28H,12,15,18-21H2,1H3,(H,35,36)/t25-,28+/m1/s1.
What are the key properties of (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid?
(3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 540.62 g/mol, XLogP of 6.04, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10370056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).