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

C31H30N2O6 — CID 58977742

IUPAC(3R,4S)-4-[[3-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCc1nc(-c2ccccc2)oc1CCOc1cccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C31H30N2O6/c1-21-28(39-29(32-21)23-10-4-2-5-11-23)15-16-37-26-14-8-9-22(18-26)17-24-19-33(20-27(24)30(34)35)31(36)38-25-12-6-3-7-13-25/h2-14,18,24,27H,15-17,19-20H2,1H3,(H,34,35)/t24-,27+/m1/s1
InChIKeyRUZGJNBVYYBMQV-SQHAQQRYSA-N
MW526.59 g/mol
LogP5.65
Rot. Bonds9

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

(3R,4S)-4-[[3-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid (PubChem CID 58977742) has the molecular formula C31H30N2O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is (3R,4S)-4-[[3-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4S)-4-[[3-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
PubChem CID58977742
Molecular FormulaC31H30N2O6
Molecular Weight526.59 g/mol
Exact Mass526.21
IUPAC Name(3R,4S)-4-[[3-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
SMILESCc1nc(-c2ccccc2)oc1CCOc1cccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)c1
InChIInChI=1S/C31H30N2O6/c1-21-28(39-29(32-21)23-10-4-2-5-11-23)15-16-37-26-14-8-9-22(18-26)17-24-19-33(20-27(24)30(34)35)31(36)38-25-12-6-3-7-13-25/h2-14,18,24,27H,15-17,19-20H2,1H3,(H,34,35)/t24-,27+/m1/s1
InChIKeyRUZGJNBVYYBMQV-SQHAQQRYSA-N
XLogP5.65
TPSA102.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.59
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3R,4S)-4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
CID 10347250
1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(3R,4S)-1-(4-chlorophenoxy)carbonyl-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 169424147
1-O-tert-butyl 3-O-methyl (4S)-4-[[3-(2-bromoethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(4S)-1-phenoxycarbonyl-4-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 158106765
1-O-tert-butyl 3-O-methyl (3R,4S)-4-[[3-(2-bromoethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate;(3R,4S)-1-phenoxycarbonyl-4-[[3-[2-(5-phenyl-1,2,4-oxadiazol-3-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 158106766
2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethanol;(3R,4S)-4-[[4-[2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
CID 161007929
(3R,4S)-4-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid
CID 10097918
(3S,4S)-3-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-1-(2-methylpropoxycarbonyl)piperidine-4-carboxylic acid
CID 71148902
phenyl (3R,4S)-3-formyl-4-[[3-[2-(2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]pyrrolidine-1-carboxylate
CID 88942973
phenyl (3R,4S)-3-[(1R)-10,10-dimethyl-3,3-dioxo-3λ6-thia-4-azatricyclo[5.2.1.01,5]decane-4-carbonyl]-4-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-1-carboxylate
CID 58977265
3-O-methyl 1-O-phenyl (3R,4S)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate
CID 58977385
3-O-methyl 1-O-phenyl (3R)-4-[[3-(isocyanomethoxy)phenyl]methyl]pyrrolidine-1,3-dicarboxylate
CID 59026582
(3R,4S)-4-[[4-[2-[2-(3-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]-1-ethoxycarbonylpyrrolidine-3-carboxylic acid
CID 58977854

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[[3-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4S)-4-[[3-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid (CID 58977742) is (3R,4S)-4-[[3-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4S)-4-[[3-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4S)-4-[[3-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid is Cc1nc(-c2ccccc2)oc1CCOc1cccc(C[C@@H]2CN(C(=O)Oc3ccccc3)C[C@@H]2C(=O)O)c1.
What is the InChIKey of (3R,4S)-4-[[3-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid?
The InChIKey is RUZGJNBVYYBMQV-SQHAQQRYSA-N. The full InChI is InChI=1S/C31H30N2O6/c1-21-28(39-29(32-21)23-10-4-2-5-11-23)15-16-37-26-14-8-9-22(18-26)17-24-19-33(20-27(24)30(34)35)31(36)38-25-12-6-3-7-13-25/h2-14,18,24,27H,15-17,19-20H2,1H3,(H,34,35)/t24-,27+/m1/s1.
What are the key properties of (3R,4S)-4-[[3-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid?
(3R,4S)-4-[[3-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid has a molecular weight of 526.59 g/mol, XLogP of 5.65, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[[3-[2-(4-methyl-2-phenyl-1,3-oxazol-5-yl)ethoxy]phenyl]methyl]-1-phenoxycarbonylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 58977742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).