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

C27H30N2O6 — CID 10390333

IUPAC(3R,4S)-1-ethoxycarbonyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCCOC(=O)N1C[C@@H](Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)[C@@H](C(=O)O)C1
InChIInChI=1S/C27H30N2O6/c1-3-33-27(32)29-16-21(23(17-29)26(30)31)15-19-9-11-22(12-10-19)34-14-13-24-18(2)35-25(28-24)20-7-5-4-6-8-20/h4-12,21,23H,3,13-17H2,1-2H3,(H,30,31)/t21-,23+/m1/s1
InChIKeyHOZBJZOTPAZMJT-GGAORHGYSA-N
MW478.55 g/mol
LogP4.60
Rot. Bonds9

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

(3R,4S)-1-ethoxycarbonyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid (PubChem CID 10390333) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is (3R,4S)-1-ethoxycarbonyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-1-ethoxycarbonyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
PubChem CID10390333
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name(3R,4S)-1-ethoxycarbonyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
SMILESCCOC(=O)N1C[C@@H](Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)[C@@H](C(=O)O)C1
InChIInChI=1S/C27H30N2O6/c1-3-33-27(32)29-16-21(23(17-29)26(30)31)15-19-9-11-22(12-10-19)34-14-13-24-18(2)35-25(28-24)20-7-5-4-6-8-20/h4-12,21,23H,3,13-17H2,1-2H3,(H,30,31)/t21-,23+/m1/s1
InChIKeyHOZBJZOTPAZMJT-GGAORHGYSA-N
XLogP4.60
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 54.60
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-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-1-ethoxycarbonyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid (CID 10390333) is (3R,4S)-1-ethoxycarbonyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-1-ethoxycarbonyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-1-ethoxycarbonyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid is CCOC(=O)N1C[C@@H](Cc2ccc(OCCc3nc(-c4ccccc4)oc3C)cc2)[C@@H](C(=O)O)C1.
What is the InChIKey of (3R,4S)-1-ethoxycarbonyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is HOZBJZOTPAZMJT-GGAORHGYSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-3-33-27(32)29-16-21(23(17-29)26(30)31)15-19-9-11-22(12-10-19)34-14-13-24-18(2)35-25(28-24)20-7-5-4-6-8-20/h4-12,21,23H,3,13-17H2,1-2H3,(H,30,31)/t21-,23+/m1/s1.
What are the key properties of (3R,4S)-1-ethoxycarbonyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid?
(3R,4S)-1-ethoxycarbonyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 478.55 g/mol, XLogP of 4.60, 9 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-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 10390333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).