(4-hydroxyphenyl)-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone

C17H20N2O4 — CID 135113701

IUPAC(4-hydroxyphenyl)-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCO[C@H]1CN(C(=O)c2ccc(O)cc2)C[C@H]1Cc1cc(C)no1
InChIInChI=1S/C17H20N2O4/c1-11-7-15(23-18-11)8-13-9-19(10-16(13)22-2)17(21)12-3-5-14(20)6-4-12/h3-7,13,16,20H,8-10H2,1-2H3/t13-,16+/m1/s1
InChIKeyXDKMPVCYLVXEAX-CJNGLKHVSA-N
MW316.36 g/mol
LogP2.02
Rot. Bonds4

About (4-hydroxyphenyl)-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone

(4-hydroxyphenyl)-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone (PubChem CID 135113701) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (4-hydroxyphenyl)-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(4-hydroxyphenyl)-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
PubChem CID135113701
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(4-hydroxyphenyl)-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
SMILESCO[C@H]1CN(C(=O)c2ccc(O)cc2)C[C@H]1Cc1cc(C)no1
InChIInChI=1S/C17H20N2O4/c1-11-7-15(23-18-11)8-13-9-19(10-16(13)22-2)17(21)12-3-5-14(20)6-4-12/h3-7,13,16,20H,8-10H2,1-2H3/t13-,16+/m1/s1
InChIKeyXDKMPVCYLVXEAX-CJNGLKHVSA-N
XLogP2.02
TPSA75.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 135090973
[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(2-methyl-3H-benzimidazol-5-yl)methanone
CID 135097506
[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(5-methyl-2H-triazol-4-yl)methanone
CID 135118692
(5-chloro-2-fluorophenyl)-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134697919
[3-(3,5-dimethylpyrazol-1-yl)phenyl]-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone
CID 134701487
[(3R,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(4-hydroxy-3-methylphenyl)methanone
CID 135091669
1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-5-phenylpentan-1-one
CID 134697771
4-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-6-methyl-1H-quinolin-2-one
CID 135087596
[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-[2-(1-methylimidazol-2-yl)phenyl]methanone
CID 135088062
[(3S,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-(4-thiophen-3-ylnaphthalen-1-yl)methanone
CID 175645822
1-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 135116419
5-[(3S,4R)-3-hydroxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidine-1-carbonyl]-1-methylpyridin-2-one
CID 135093330

Frequently Asked Questions

What is the IUPAC name of (4-hydroxyphenyl)-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone?
The IUPAC name of (4-hydroxyphenyl)-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone (CID 135113701) is (4-hydroxyphenyl)-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for (4-hydroxyphenyl)-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone?
The canonical SMILES for (4-hydroxyphenyl)-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone is CO[C@H]1CN(C(=O)c2ccc(O)cc2)C[C@H]1Cc1cc(C)no1.
What is the InChIKey of (4-hydroxyphenyl)-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone?
The InChIKey is XDKMPVCYLVXEAX-CJNGLKHVSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-11-7-15(23-18-11)8-13-9-19(10-16(13)22-2)17(21)12-3-5-14(20)6-4-12/h3-7,13,16,20H,8-10H2,1-2H3/t13-,16+/m1/s1.
What are the key properties of (4-hydroxyphenyl)-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone?
(4-hydroxyphenyl)-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone has a molecular weight of 316.36 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyphenyl)-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 135113701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).