(4-methoxyphenyl) (2S,5R)-2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-5-methylpyrrolidine-1-carboxylate

C26H30N2O5 — CID 58697795

IUPAC(4-methoxyphenyl) (2S,5R)-2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-5-methylpyrrolidine-1-carboxylate
SMILESCOc1ccc(OC(=O)N2[C@H](C)CC[C@H]2c2ccc(OCCc3nc(C)oc3C)cc2)cc1
InChIInChI=1S/C26H30N2O5/c1-17-5-14-25(28(17)26(29)33-23-12-10-21(30-4)11-13-23)20-6-8-22(9-7-20)31-16-15-24-18(2)32-19(3)27-24/h6-13,17,25H,5,14-16H2,1-4H3/t17-,25+/m1/s1
InChIKeyQOFSHHMNFAPQNN-NSYGIPOTSA-N
MW450.54 g/mol
LogP5.65
Rot. Bonds7

About (4-methoxyphenyl) (2S,5R)-2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-5-methylpyrrolidine-1-carboxylate

(4-methoxyphenyl) (2S,5R)-2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-5-methylpyrrolidine-1-carboxylate (PubChem CID 58697795) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is (4-methoxyphenyl) (2S,5R)-2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-5-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name(4-methoxyphenyl) (2S,5R)-2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-5-methylpyrrolidine-1-carboxylate
PubChem CID58697795
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name(4-methoxyphenyl) (2S,5R)-2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-5-methylpyrrolidine-1-carboxylate
SMILESCOc1ccc(OC(=O)N2[C@H](C)CC[C@H]2c2ccc(OCCc3nc(C)oc3C)cc2)cc1
InChIInChI=1S/C26H30N2O5/c1-17-5-14-25(28(17)26(29)33-23-12-10-21(30-4)11-13-23)20-6-8-22(9-7-20)31-16-15-24-18(2)32-19(3)27-24/h6-13,17,25H,5,14-16H2,1-4H3/t17-,25+/m1/s1
InChIKeyQOFSHHMNFAPQNN-NSYGIPOTSA-N
XLogP5.65
TPSA74.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4-methoxyphenyl) 2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-7-methyl-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 21051411
7-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-(4-methoxyphenoxy)carbonylazepane-2-carboxylic acid
CID 21051427
(2S,5S)-1-(4-methoxyphenoxy)carbonyl-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pyrrolidine-2-carboxylic acid
CID 59835721
(2S,7S)-1-(4-methoxyphenoxy)carbonyl-7-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]azepane-2-carboxylic acid
CID 58693750
2,5-dimethyl-4-[2-[4-[(2S,5R)-5-methylpyrrolidin-2-yl]phenoxy]ethyl]-1,3-oxazole
CID 58697819
(2R,5R)-5-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(4-phenoxyphenyl)methyl]pyrrolidine-2-carboxylic acid;methane
CID 160923024
methyl (3S,5R)-5-[[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrolidine-3-carboxylate
CID 163668114
5-methyl-4-[2-[4-(5-methylpyrrolidin-2-yl)phenoxy]ethyl]-2-phenyl-1,3-oxazole
CID 21051422
(2R)-2-[(4-methoxyphenoxy)carbonyl-[(1S)-1-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]amino]propanoic acid
CID 59899339
(5S)-2-methyl-5-(4-phenylmethoxyphenyl)pyrrolidine-1-carboxamide
CID 91514351
2-[(4-methoxyphenoxy)carbonyl-[[4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]phenyl]methyl]amino]acetic acid
CID 22087629
2-[4-[2-[2-[4-(4-methoxyphenyl)phenyl]-5-methyl-1,3-oxazol-4-yl]ethoxy]phenoxy]-2-methylpropanoic acid
CID 22633499

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) (2S,5R)-2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-5-methylpyrrolidine-1-carboxylate?
The IUPAC name of (4-methoxyphenyl) (2S,5R)-2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-5-methylpyrrolidine-1-carboxylate (CID 58697795) is (4-methoxyphenyl) (2S,5R)-2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-5-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for (4-methoxyphenyl) (2S,5R)-2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-5-methylpyrrolidine-1-carboxylate?
The canonical SMILES for (4-methoxyphenyl) (2S,5R)-2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-5-methylpyrrolidine-1-carboxylate is COc1ccc(OC(=O)N2[C@H](C)CC[C@H]2c2ccc(OCCc3nc(C)oc3C)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl) (2S,5R)-2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-5-methylpyrrolidine-1-carboxylate?
The InChIKey is QOFSHHMNFAPQNN-NSYGIPOTSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-17-5-14-25(28(17)26(29)33-23-12-10-21(30-4)11-13-23)20-6-8-22(9-7-20)31-16-15-24-18(2)32-19(3)27-24/h6-13,17,25H,5,14-16H2,1-4H3/t17-,25+/m1/s1.
What are the key properties of (4-methoxyphenyl) (2S,5R)-2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-5-methylpyrrolidine-1-carboxylate?
(4-methoxyphenyl) (2S,5R)-2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-5-methylpyrrolidine-1-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) (2S,5R)-2-[4-[2-(2,5-dimethyl-1,3-oxazol-4-yl)ethoxy]phenyl]-5-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 58697795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).