4-[[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;formic acid

C19H25FN2O3 — CID 171710230

IUPAC4-[[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;formic acid
SMILESCc1ccc(CC2CCN(Cc3c(C)noc3C)C2)cc1F.O=CO
InChIInChI=1S/C18H23FN2O.CH2O2/c1-12-4-5-15(9-18(12)19)8-16-6-7-21(10-16)11-17-13(2)20-22-14(17)3;2-1-3/h4-5,9,16H,6-8,10-11H2,1-3H3;1H,(H,2,3)
InChIKeyLBAVUWJVLPBNPL-UHFFFAOYSA-N
MW348.42 g/mol
LogP3.50
Rot. Bonds4

About 4-[[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;formic acid

4-[[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;formic acid (PubChem CID 171710230) has the molecular formula C19H25FN2O3 and a molecular weight of 348.42 g/mol. Its IUPAC name is 4-[[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;formic acid.

Molecular Properties

Compound Name4-[[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;formic acid
PubChem CID171710230
Molecular FormulaC19H25FN2O3
Molecular Weight348.42 g/mol
Exact Mass348.18
IUPAC Name4-[[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;formic acid
SMILESCc1ccc(CC2CCN(Cc3c(C)noc3C)C2)cc1F.O=CO
InChIInChI=1S/C18H23FN2O.CH2O2/c1-12-4-5-15(9-18(12)19)8-16-6-7-21(10-16)11-17-13(2)20-22-14(17)3;2-1-3/h4-5,9,16H,6-8,10-11H2,1-3H3;1H,(H,2,3)
InChIKeyLBAVUWJVLPBNPL-UHFFFAOYSA-N
XLogP3.50
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.42
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-ol
CID 56828639
1-amino-N-[[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-yl]methyl]cyclobutane-1-carboxamide
CID 95211190
2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]-1-piperazin-1-ylethanone;dihydrochloride
CID 171325983
N-[(3S)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-yl]-4-fluorobenzamide
CID 99740337
dimethyl 1-[2-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]ethyl]pyrazole-3,5-dicarboxylate
CID 166620199
2-[1-[(3-fluoro-4-methylphenyl)methyl]piperidin-4-yl]acetic acid
CID 79606523
(3S)-1-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-3-ol
CID 103883025
4-[[(3aR,7aR)-2-[(3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]methyl]-3,5-dimethyl-1,2-oxazole
CID 124834944
5-[[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methyl]-1-(2-methoxyethyl)imidazole
CID 166615769
formic acid;4-[[1-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]pyrrolidin-3-yl]methyl]benzoic acid
CID 171711998
(2-ethylpyrazol-3-yl)-[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methanone
CID 166616429
2-chloro-N-[(3R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidin-3-yl]-4-fluorobenzamide
CID 98042041

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;formic acid?
The IUPAC name of 4-[[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;formic acid (CID 171710230) is 4-[[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;formic acid.
What is the SMILES notation for 4-[[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;formic acid?
The canonical SMILES for 4-[[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;formic acid is Cc1ccc(CC2CCN(Cc3c(C)noc3C)C2)cc1F.O=CO.
What is the InChIKey of 4-[[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;formic acid?
The InChIKey is LBAVUWJVLPBNPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O.CH2O2/c1-12-4-5-15(9-18(12)19)8-16-6-7-21(10-16)11-17-13(2)20-22-14(17)3;2-1-3/h4-5,9,16H,6-8,10-11H2,1-3H3;1H,(H,2,3).
What are the key properties of 4-[[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;formic acid?
4-[[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;formic acid has a molecular weight of 348.42 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(3-fluoro-4-methylphenyl)methyl]pyrrolidin-1-yl]methyl]-3,5-dimethyl-1,2-oxazole;formic acid is sourced from PubChem (CID 171710230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).