N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide

C21H30N3O4+ — CID 8833850

IUPACN-(3-tert-butyl-1,2-oxazol-5-yl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCOc1ccc(OC)c([C@H]2CCC[NH+]2CC(=O)Nc2cc(C(C)(C)C)no2)c1
InChIInChI=1S/C21H29N3O4/c1-21(2,3)18-12-20(28-23-18)22-19(25)13-24-10-6-7-16(24)15-11-14(26-4)8-9-17(15)27-5/h8-9,11-12,16H,6-7,10,13H2,1-5H3,(H,22,25)/p+1/t16-/m1/s1
InChIKeyYTDKYNQUTAKHTF-MRXNPFEDSA-O
MW388.49 g/mol
LogP2.35
Rot. Bonds6

About N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide

N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide (PubChem CID 8833850) has the molecular formula C21H30N3O4+ and a molecular weight of 388.49 g/mol. Its IUPAC name is N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3-tert-butyl-1,2-oxazol-5-yl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
PubChem CID8833850
Molecular FormulaC21H30N3O4+
Molecular Weight388.49 g/mol
Exact Mass388.22
IUPAC NameN-(3-tert-butyl-1,2-oxazol-5-yl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
SMILESCOc1ccc(OC)c([C@H]2CCC[NH+]2CC(=O)Nc2cc(C(C)(C)C)no2)c1
InChIInChI=1S/C21H29N3O4/c1-21(2,3)18-12-20(28-23-18)22-19(25)13-24-10-6-7-16(24)15-11-14(26-4)8-9-17(15)27-5/h8-9,11-12,16H,6-7,10,13H2,1-5H3,(H,22,25)/p+1/t16-/m1/s1
InChIKeyYTDKYNQUTAKHTF-MRXNPFEDSA-O
XLogP2.35
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(3,5-dimethylphenyl)acetamide
CID 8832040
N-(4-acetylphenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8832435
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylsulfanylphenyl)acetamide
CID 8832379
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8832033
2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 11933833
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-fluorophenyl)acetamide
CID 8832470
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-methylpropylcarbamoyl)acetamide
CID 8833397
N-[(1S)-1-(4-chlorophenyl)ethyl]-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 11933956
N-(4-chloro-2-fluorophenyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8832269
2-[(2S)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]-N-(2-ethoxyphenyl)acetamide
CID 8831992
2-[[2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetyl]amino]thiophene-3-carboxamide
CID 8833227
N-(butylcarbamoyl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide
CID 8834075

Frequently Asked Questions

What is the IUPAC name of N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
The IUPAC name of N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide (CID 8833850) is N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide is COc1ccc(OC)c([C@H]2CCC[NH+]2CC(=O)Nc2cc(C(C)(C)C)no2)c1.
What is the InChIKey of N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
The InChIKey is YTDKYNQUTAKHTF-MRXNPFEDSA-O. The full InChI is InChI=1S/C21H29N3O4/c1-21(2,3)18-12-20(28-23-18)22-19(25)13-24-10-6-7-16(24)15-11-14(26-4)8-9-17(15)27-5/h8-9,11-12,16H,6-7,10,13H2,1-5H3,(H,22,25)/p+1/t16-/m1/s1.
What are the key properties of N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide?
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide has a molecular weight of 388.49 g/mol, XLogP of 2.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-tert-butyl-1,2-oxazol-5-yl)-2-[(2R)-2-(2,5-dimethoxyphenyl)pyrrolidin-1-ium-1-yl]acetamide is sourced from PubChem (CID 8833850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).