methyl 2-amino-3-[3-[(2S)-1-[2-[4-[(4-chlorophenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoate

C26H28ClN3O5 — CID 117065751

IUPACmethyl 2-amino-3-[3-[(2S)-1-[2-[4-[(4-chlorophenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoate
SMILESCOC(=O)C(N)Cc1cc([C@@H]2CCCN2C(=O)Cc2ccc(OCc3ccc(Cl)cc3)cc2)no1
InChIInChI=1S/C26H28ClN3O5/c1-33-26(32)22(28)14-21-15-23(29-35-21)24-3-2-12-30(24)25(31)13-17-6-10-20(11-7-17)34-16-18-4-8-19(27)9-5-18/h4-11,15,22,24H,2-3,12-14,16,28H2,1H3/t22?,24-/m0/s1
InChIKeyQEWANJMVRULBGA-GITCGBDTSA-N
MW497.98 g/mol
LogP3.86
Rot. Bonds9

About methyl 2-amino-3-[3-[(2S)-1-[2-[4-[(4-chlorophenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoate

methyl 2-amino-3-[3-[(2S)-1-[2-[4-[(4-chlorophenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoate (PubChem CID 117065751) has the molecular formula C26H28ClN3O5 and a molecular weight of 497.98 g/mol. Its IUPAC name is methyl 2-amino-3-[3-[(2S)-1-[2-[4-[(4-chlorophenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-amino-3-[3-[(2S)-1-[2-[4-[(4-chlorophenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoate
PubChem CID117065751
Molecular FormulaC26H28ClN3O5
Molecular Weight497.98 g/mol
Exact Mass497.17
IUPAC Namemethyl 2-amino-3-[3-[(2S)-1-[2-[4-[(4-chlorophenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoate
SMILESCOC(=O)C(N)Cc1cc([C@@H]2CCCN2C(=O)Cc2ccc(OCc3ccc(Cl)cc3)cc2)no1
InChIInChI=1S/C26H28ClN3O5/c1-33-26(32)22(28)14-21-15-23(29-35-21)24-3-2-12-30(24)25(31)13-17-6-10-20(11-7-17)34-16-18-4-8-19(27)9-5-18/h4-11,15,22,24H,2-3,12-14,16,28H2,1H3/t22?,24-/m0/s1
InChIKeyQEWANJMVRULBGA-GITCGBDTSA-N
XLogP3.86
TPSA107.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.98
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3-[1-[2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
CID 70105442
2-(4-methoxyphenyl)-1-[2-[5-(4-methoxyphenyl)-1,2-oxazol-3-yl]azepan-1-yl]ethanone
CID 110219894
1-[(2S)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 94080642
2-acetamido-3-[3-[1-[2-[4-[(4-chlorophenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid;actinium;2-[4-[(4-chlorophenyl)methoxy]phenyl]acetic acid;[1,3-diethoxy-1,3-dioxo-2-[(3-pyrrolidin-2-yl-1,2-oxazol-5-yl)methyl]propan-2-yl]azanide;[1,3-diethoxy-2-[[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]methyl]-1,3-dioxopropan-2-yl]azanide;diethyl 2-acetamido-2-[[3-[1-[2-[4-[(4-chlorophenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]methyl]propanedioate
CID 158296622
1-[(2R)-2-(4-chlorophenyl)pyrrolidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 94041150
2-(4-chlorophenyl)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 94457878
2-(3-chlorophenyl)-1-[(2S)-2-(5-propyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethanone
CID 92731870
2-(4-chlorophenyl)-1-[2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 50809054
2-(3,4-dimethoxyphenyl)-1-[2-(5-propyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethanone
CID 22586753
2-(2,3-dihydro-1H-inden-5-yl)-1-[(2R)-2-(5-methyl-1,2-oxazol-3-yl)pyrrolidin-1-yl]ethanone
CID 94002536
2-(4-ethoxyphenyl)-1-[(2R)-2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 92893795
3-[3-[1-[2-[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
CID 139959991

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-[3-[(2S)-1-[2-[4-[(4-chlorophenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoate?
The IUPAC name of methyl 2-amino-3-[3-[(2S)-1-[2-[4-[(4-chlorophenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoate (CID 117065751) is methyl 2-amino-3-[3-[(2S)-1-[2-[4-[(4-chlorophenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoate.
What is the SMILES notation for methyl 2-amino-3-[3-[(2S)-1-[2-[4-[(4-chlorophenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoate?
The canonical SMILES for methyl 2-amino-3-[3-[(2S)-1-[2-[4-[(4-chlorophenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoate is COC(=O)C(N)Cc1cc([C@@H]2CCCN2C(=O)Cc2ccc(OCc3ccc(Cl)cc3)cc2)no1.
What is the InChIKey of methyl 2-amino-3-[3-[(2S)-1-[2-[4-[(4-chlorophenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoate?
The InChIKey is QEWANJMVRULBGA-GITCGBDTSA-N. The full InChI is InChI=1S/C26H28ClN3O5/c1-33-26(32)22(28)14-21-15-23(29-35-21)24-3-2-12-30(24)25(31)13-17-6-10-20(11-7-17)34-16-18-4-8-19(27)9-5-18/h4-11,15,22,24H,2-3,12-14,16,28H2,1H3/t22?,24-/m0/s1.
What are the key properties of methyl 2-amino-3-[3-[(2S)-1-[2-[4-[(4-chlorophenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoate?
methyl 2-amino-3-[3-[(2S)-1-[2-[4-[(4-chlorophenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoate has a molecular weight of 497.98 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-[3-[(2S)-1-[2-[4-[(4-chlorophenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoate is sourced from PubChem (CID 117065751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).