[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

C17H20N2O4 — CID 94461388

IUPAC[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)c2cc(C)on2)c(OC)c1
InChIInChI=1S/C17H20N2O4/c1-11-9-14(18-23-11)17(20)19-8-4-5-15(19)13-7-6-12(21-2)10-16(13)22-3/h6-7,9-10,15H,4-5,8H2,1-3H3/t15-/m0/s1
InChIKeySJJJSPALEFSTFA-HNNXBMFYSA-N
MW316.36 g/mol
LogP2.98
Rot. Bonds4

About [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone

[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (PubChem CID 94461388) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
PubChem CID94461388
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
SMILESCOc1ccc([C@@H]2CCCN2C(=O)c2cc(C)on2)c(OC)c1
InChIInChI=1S/C17H20N2O4/c1-11-9-14(18-23-11)17(20)19-8-4-5-15(19)13-7-6-12(21-2)10-16(13)22-3/h6-7,9-10,15H,4-5,8H2,1-3H3/t15-/m0/s1
InChIKeySJJJSPALEFSTFA-HNNXBMFYSA-N
XLogP2.98
TPSA64.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 42921796
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[2-(furan-2-yl)-1,3-thiazol-4-yl]methanone
CID 55555295
[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methoxy-3-methyl-1-benzofuran-2-yl)methanone
CID 9049227
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(thiadiazol-5-yl)methanone
CID 56796336
[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(6-methoxy-3-pyridinyl)methanone
CID 27034302
[2-(aminomethyl)-1,3-thiazol-4-yl]-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119693402
(5-bromothiophen-2-yl)-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 51550650
[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]methanone
CID 41323095
2-(2,4-dimethoxyphenyl)-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 47862645
[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-[2-[(4-methylphenoxy)methyl]-1,3-thiazol-4-yl]methanone
CID 46510444

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone (CID 94461388) is [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is COc1ccc([C@@H]2CCCN2C(=O)c2cc(C)on2)c(OC)c1.
What is the InChIKey of [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
The InChIKey is SJJJSPALEFSTFA-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-11-9-14(18-23-11)17(20)19-8-4-5-15(19)13-7-6-12(21-2)10-16(13)22-3/h6-7,9-10,15H,4-5,8H2,1-3H3/t15-/m0/s1.
What are the key properties of [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone?
[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone has a molecular weight of 316.36 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 94461388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).