3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid

C20H33NO3 — CID 156639121

IUPAC3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid
SMILESCC(C)(C)N1CC(CCC(O)c2ccccc2)CC1(C)C.O=CO
InChIInChI=1S/C19H31NO.CH2O2/c1-18(2,3)20-14-15(13-19(20,4)5)11-12-17(21)16-9-7-6-8-10-16;2-1-3/h6-10,15,17,21H,11-14H2,1-5H3;1H,(H,2,3)
InChIKeyIRUFCPCUTPFISO-UHFFFAOYSA-N
MW335.49 g/mol
LogP4.10
Rot. Bonds4

About 3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid

3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid (PubChem CID 156639121) has the molecular formula C20H33NO3 and a molecular weight of 335.49 g/mol. Its IUPAC name is 3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid.

Molecular Properties

Compound Name3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid
PubChem CID156639121
Molecular FormulaC20H33NO3
Molecular Weight335.49 g/mol
Exact Mass335.25
IUPAC Name3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid
SMILESCC(C)(C)N1CC(CCC(O)c2ccccc2)CC1(C)C.O=CO
InChIInChI=1S/C19H31NO.CH2O2/c1-18(2,3)20-14-15(13-19(20,4)5)11-12-17(21)16-9-7-6-8-10-16;2-1-3/h6-10,15,17,21H,11-14H2,1-5H3;1H,(H,2,3)
InChIKeyIRUFCPCUTPFISO-UHFFFAOYSA-N
XLogP4.10
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.49
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid?
The IUPAC name of 3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid (CID 156639121) is 3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid.
What is the SMILES notation for 3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid?
The canonical SMILES for 3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid is CC(C)(C)N1CC(CCC(O)c2ccccc2)CC1(C)C.O=CO.
What is the InChIKey of 3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid?
The InChIKey is IRUFCPCUTPFISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO.CH2O2/c1-18(2,3)20-14-15(13-19(20,4)5)11-12-17(21)16-9-7-6-8-10-16;2-1-3/h6-10,15,17,21H,11-14H2,1-5H3;1H,(H,2,3).
What are the key properties of 3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid?
3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid has a molecular weight of 335.49 g/mol, XLogP of 4.10, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-tert-butyl-5,5-dimethylpyrrolidin-3-yl)-1-phenylpropan-1-ol;formic acid is sourced from PubChem (CID 156639121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).