5-[1-[(4-butoxyphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole

C21H30N2O2 — CID 53096313

IUPAC5-[1-[(4-butoxyphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole
SMILESCCCCOc1ccc(CN2CCCC2c2cc(C(C)C)no2)cc1
InChIInChI=1S/C21H30N2O2/c1-4-5-13-24-18-10-8-17(9-11-18)15-23-12-6-7-20(23)21-14-19(16(2)3)22-25-21/h8-11,14,16,20H,4-7,12-13,15H2,1-3H3
InChIKeyXBKLWTFNMOONOC-UHFFFAOYSA-N
MW342.48 g/mol
LogP5.31
Rot. Bonds8

About 5-[1-[(4-butoxyphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole

5-[1-[(4-butoxyphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole (PubChem CID 53096313) has the molecular formula C21H30N2O2 and a molecular weight of 342.48 g/mol. Its IUPAC name is 5-[1-[(4-butoxyphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole.

Molecular Properties

Compound Name5-[1-[(4-butoxyphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole
PubChem CID53096313
Molecular FormulaC21H30N2O2
Molecular Weight342.48 g/mol
Exact Mass342.23
IUPAC Name5-[1-[(4-butoxyphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole
SMILESCCCCOc1ccc(CN2CCCC2c2cc(C(C)C)no2)cc1
InChIInChI=1S/C21H30N2O2/c1-4-5-13-24-18-10-8-17(9-11-18)15-23-12-6-7-20(23)21-14-19(16(2)3)22-25-21/h8-11,14,16,20H,4-7,12-13,15H2,1-3H3
InChIKeyXBKLWTFNMOONOC-UHFFFAOYSA-N
XLogP5.31
TPSA38.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.48
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-[(2R)-1-[(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole
CID 95056291
2-methoxy-5-[[2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol
CID 53009641
5-[(2S)-1-[[3-methoxy-4-(2-methylpropoxy)phenyl]methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole
CID 95079498
5-[1-[(3-methoxy-4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole
CID 53096311
5-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole
CID 95056275
5-[(2S)-1-[(2-chlorophenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole
CID 95079524
3-methyl-5-[(2S)-1-[(4-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 95056192
2-[[(2R)-2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]methyl]phenol
CID 93070281
2-(4-ethoxyphenyl)-1-[(2R)-2-(3-propan-2-yl-1,2-oxazol-5-yl)pyrrolidin-1-yl]ethanone
CID 92893795
5-[1-[(2,4-dimethylphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole
CID 53096296
5-[(2R)-1-[(2,5-dimethylphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole
CID 95079436
3-propan-2-yl-5-[(2S)-1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidin-2-yl]-1,2-oxazole
CID 95079512

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(4-butoxyphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole?
The IUPAC name of 5-[1-[(4-butoxyphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole (CID 53096313) is 5-[1-[(4-butoxyphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole.
What is the SMILES notation for 5-[1-[(4-butoxyphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole?
The canonical SMILES for 5-[1-[(4-butoxyphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole is CCCCOc1ccc(CN2CCCC2c2cc(C(C)C)no2)cc1.
What is the InChIKey of 5-[1-[(4-butoxyphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole?
The InChIKey is XBKLWTFNMOONOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O2/c1-4-5-13-24-18-10-8-17(9-11-18)15-23-12-6-7-20(23)21-14-19(16(2)3)22-25-21/h8-11,14,16,20H,4-7,12-13,15H2,1-3H3.
What are the key properties of 5-[1-[(4-butoxyphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole?
5-[1-[(4-butoxyphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole has a molecular weight of 342.48 g/mol, XLogP of 5.31, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(4-butoxyphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole is sourced from PubChem (CID 53096313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).