1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-hydroxypyrrolidine-1-carbaldehyde;2-methylpropanenitrile

C19H37F2N3O2 — CID 142596559

IUPAC1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-hydroxypyrrolidine-1-carbaldehyde;2-methylpropanenitrile
SMILESCC.CC(C)(C)N1CCC(F)(F)C1.CC(C)C#N.O=CN1CCC(O)C1
InChIInChI=1S/C8H15F2N.C5H9NO2.C4H7N.C2H6/c1-7(2,3)11-5-4-8(9,10)6-11;7-4-6-2-1-5(8)3-6;1-4(2)3-5;1-2/h4-6H2,1-3H3;4-5,8H,1-3H2;4H,1-2H3;1-2H3
InChIKeyBFTDHEYSNAZFBY-UHFFFAOYSA-N
MW377.52 g/mol
LogP3.53
Rot. Bonds1

About 1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-hydroxypyrrolidine-1-carbaldehyde;2-methylpropanenitrile

1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-hydroxypyrrolidine-1-carbaldehyde;2-methylpropanenitrile (PubChem CID 142596559) has the molecular formula C19H37F2N3O2 and a molecular weight of 377.52 g/mol. Its IUPAC name is 1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-hydroxypyrrolidine-1-carbaldehyde;2-methylpropanenitrile.

Molecular Properties

Compound Name1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-hydroxypyrrolidine-1-carbaldehyde;2-methylpropanenitrile
PubChem CID142596559
Molecular FormulaC19H37F2N3O2
Molecular Weight377.52 g/mol
Exact Mass377.29
IUPAC Name1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-hydroxypyrrolidine-1-carbaldehyde;2-methylpropanenitrile
SMILESCC.CC(C)(C)N1CCC(F)(F)C1.CC(C)C#N.O=CN1CCC(O)C1
InChIInChI=1S/C8H15F2N.C5H9NO2.C4H7N.C2H6/c1-7(2,3)11-5-4-8(9,10)6-11;7-4-6-2-1-5(8)3-6;1-4(2)3-5;1-2/h4-6H2,1-3H3;4-5,8H,1-3H2;4H,1-2H3;1-2H3
InChIKeyBFTDHEYSNAZFBY-UHFFFAOYSA-N
XLogP3.53
TPSA67.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.52
LogP ≤ 53.53
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

3,3-Difluoro-1-(2-methylpentan-2-yl)pyrrolidine;3-(3-hydroxypyrrolidin-1-yl)-3-oxopropanenitrile
CID 142596233

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-hydroxypyrrolidine-1-carbaldehyde;2-methylpropanenitrile?
The IUPAC name of 1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-hydroxypyrrolidine-1-carbaldehyde;2-methylpropanenitrile (CID 142596559) is 1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-hydroxypyrrolidine-1-carbaldehyde;2-methylpropanenitrile.
What is the SMILES notation for 1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-hydroxypyrrolidine-1-carbaldehyde;2-methylpropanenitrile?
The canonical SMILES for 1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-hydroxypyrrolidine-1-carbaldehyde;2-methylpropanenitrile is CC.CC(C)(C)N1CCC(F)(F)C1.CC(C)C#N.O=CN1CCC(O)C1.
What is the InChIKey of 1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-hydroxypyrrolidine-1-carbaldehyde;2-methylpropanenitrile?
The InChIKey is BFTDHEYSNAZFBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15F2N.C5H9NO2.C4H7N.C2H6/c1-7(2,3)11-5-4-8(9,10)6-11;7-4-6-2-1-5(8)3-6;1-4(2)3-5;1-2/h4-6H2,1-3H3;4-5,8H,1-3H2;4H,1-2H3;1-2H3.
What are the key properties of 1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-hydroxypyrrolidine-1-carbaldehyde;2-methylpropanenitrile?
1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-hydroxypyrrolidine-1-carbaldehyde;2-methylpropanenitrile has a molecular weight of 377.52 g/mol, XLogP of 3.53, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3,3-difluoropyrrolidine;ethane;3-hydroxypyrrolidine-1-carbaldehyde;2-methylpropanenitrile is sourced from PubChem (CID 142596559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).