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

C28H32N2O6 — CID 10345547

IUPAC(3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid
SMILESCCOC(=O)N1C[C@@H](CCc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)[C@@H](C(=O)O)C1
InChIInChI=1S/C28H32N2O6/c1-3-34-28(33)30-17-22(24(18-30)27(31)32)12-9-20-10-13-23(14-11-20)35-16-15-25-19(2)36-26(29-25)21-7-5-4-6-8-21/h4-8,10-11,13-14,22,24H,3,9,12,15-18H2,1-2H3,(H,31,32)/t22-,24+/m1/s1
InChIKeyWBGQHZPOWQGORY-VWNXMTODSA-N
MW492.57 g/mol
LogP4.99
Rot. Bonds10

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

(3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid (PubChem CID 10345547) has the molecular formula C28H32N2O6 and a molecular weight of 492.57 g/mol. Its IUPAC name is (3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid
PubChem CID10345547
Molecular FormulaC28H32N2O6
Molecular Weight492.57 g/mol
Exact Mass492.23
IUPAC Name(3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid
SMILESCCOC(=O)N1C[C@@H](CCc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)[C@@H](C(=O)O)C1
InChIInChI=1S/C28H32N2O6/c1-3-34-28(33)30-17-22(24(18-30)27(31)32)12-9-20-10-13-23(14-11-20)35-16-15-25-19(2)36-26(29-25)21-7-5-4-6-8-21/h4-8,10-11,13-14,22,24H,3,9,12,15-18H2,1-2H3,(H,31,32)/t22-,24+/m1/s1
InChIKeyWBGQHZPOWQGORY-VWNXMTODSA-N
XLogP4.99
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.57
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid (CID 10345547) is (3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid is CCOC(=O)N1C[C@@H](CCc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)[C@@H](C(=O)O)C1.
What is the InChIKey of (3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is WBGQHZPOWQGORY-VWNXMTODSA-N. The full InChI is InChI=1S/C28H32N2O6/c1-3-34-28(33)30-17-22(24(18-30)27(31)32)12-9-20-10-13-23(14-11-20)35-16-15-25-19(2)36-26(29-25)21-7-5-4-6-8-21/h4-8,10-11,13-14,22,24H,3,9,12,15-18H2,1-2H3,(H,31,32)/t22-,24+/m1/s1.
What are the key properties of (3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 492.57 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-1-ethoxycarbonyl-4-[2-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10345547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).