(3R)-3-(3,3-difluorocyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide;2,2,2-trifluoroacetamide

C21H36F5N3O4 — CID 167481652

IUPAC(3R)-3-(3,3-difluorocyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide;2,2,2-trifluoroacetamide
SMILESCC(C)NC=O.CC1CN(C(=O)C[C@@H](C)OC2CC(F)(F)C2)CC1(C)C.NC(=O)C(F)(F)F
InChIInChI=1S/C15H25F2NO2.C4H9NO.C2H2F3NO/c1-10-8-18(9-14(10,3)4)13(19)5-11(2)20-12-6-15(16,17)7-12;1-4(2)5-3-6;3-2(4,5)1(6)7/h10-12H,5-9H2,1-4H3;3-4H,1-2H3,(H,5,6);(H2,6,7)/t10?,11-;;/m1../s1
InChIKeyWFPSTALOWKQTLX-YIYGWLNYSA-N
MW489.53 g/mol
LogP3.26
Rot. Bonds6

About (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide;2,2,2-trifluoroacetamide

(3R)-3-(3,3-difluorocyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide;2,2,2-trifluoroacetamide (PubChem CID 167481652) has the molecular formula C21H36F5N3O4 and a molecular weight of 489.53 g/mol. Its IUPAC name is (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide;2,2,2-trifluoroacetamide.

Molecular Properties

Compound Name(3R)-3-(3,3-difluorocyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide;2,2,2-trifluoroacetamide
PubChem CID167481652
Molecular FormulaC21H36F5N3O4
Molecular Weight489.53 g/mol
Exact Mass489.26
IUPAC Name(3R)-3-(3,3-difluorocyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide;2,2,2-trifluoroacetamide
SMILESCC(C)NC=O.CC1CN(C(=O)C[C@@H](C)OC2CC(F)(F)C2)CC1(C)C.NC(=O)C(F)(F)F
InChIInChI=1S/C15H25F2NO2.C4H9NO.C2H2F3NO/c1-10-8-18(9-14(10,3)4)13(19)5-11(2)20-12-6-15(16,17)7-12;1-4(2)5-3-6;3-2(4,5)1(6)7/h10-12H,5-9H2,1-4H3;3-4H,1-2H3,(H,5,6);(H2,6,7)/t10?,11-;;/m1../s1
InChIKeyWFPSTALOWKQTLX-YIYGWLNYSA-N
XLogP3.26
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide;2,2,2-trifluoroacetamide with MolForge

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Related Compounds

(3R)-3-cyclobutyloxy-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)butan-1-one;N-propan-2-ylformamide;2,2,2-trifluoroacetamide
CID 167481633
butane;N-ethylformamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide
CID 167521504
N-(2-methylbutan-2-yl)formamide;(3R)-3-(1-methylcyclopropyl)oxy-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide
CID 167522063
N-(1-cyanoethyl)formamide;ethane;(3R)-3-[(2-methylpropan-2-yl)oxy]-1-[(4R)-3,3,4-trimethylpyrrolidin-1-yl]butan-1-one;2,2,2-trifluoroacetamide
CID 167522106

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide;2,2,2-trifluoroacetamide?
The IUPAC name of (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide;2,2,2-trifluoroacetamide (CID 167481652) is (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide;2,2,2-trifluoroacetamide.
What is the SMILES notation for (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide;2,2,2-trifluoroacetamide?
The canonical SMILES for (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide;2,2,2-trifluoroacetamide is CC(C)NC=O.CC1CN(C(=O)C[C@@H](C)OC2CC(F)(F)C2)CC1(C)C.NC(=O)C(F)(F)F.
What is the InChIKey of (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide;2,2,2-trifluoroacetamide?
The InChIKey is WFPSTALOWKQTLX-YIYGWLNYSA-N. The full InChI is InChI=1S/C15H25F2NO2.C4H9NO.C2H2F3NO/c1-10-8-18(9-14(10,3)4)13(19)5-11(2)20-12-6-15(16,17)7-12;1-4(2)5-3-6;3-2(4,5)1(6)7/h10-12H,5-9H2,1-4H3;3-4H,1-2H3,(H,5,6);(H2,6,7)/t10?,11-;;/m1../s1.
What are the key properties of (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide;2,2,2-trifluoroacetamide?
(3R)-3-(3,3-difluorocyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide;2,2,2-trifluoroacetamide has a molecular weight of 489.53 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3,3-difluorocyclobutyl)oxy-1-(3,3,4-trimethylpyrrolidin-1-yl)butan-1-one;N-propan-2-ylformamide;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167481652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).