N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclobutyl)oxybutan-1-one;2,2,2-trifluoroacetamide

C28H44F3N5O5 — CID 167481765

IUPACN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclobutyl)oxybutan-1-one;2,2,2-trifluoroacetamide
SMILESCC1(C)CC(CC(C#N)NC=O)C(=O)N1.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1(C)CCC1.NC(=O)C(F)(F)F
InChIInChI=1S/C16H27NO2.C10H15N3O2.C2H2F3NO/c1-11(19-16(4)6-5-7-16)8-14(18)17-9-12-13(10-17)15(12,2)3;1-10(2)4-7(9(15)13-10)3-8(5-11)12-6-14;3-2(4,5)1(6)7/h11-13H,5-10H2,1-4H3;6-8H,3-4H2,1-2H3,(H,12,14)(H,13,15);(H2,6,7)/t11-,12?,13?;;/m1../s1
InChIKeyUUFAPBFLPCTXCK-ZZGUDKRMSA-N
MW587.68 g/mol
LogP2.80
Rot. Bonds8

About N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclobutyl)oxybutan-1-one;2,2,2-trifluoroacetamide

N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclobutyl)oxybutan-1-one;2,2,2-trifluoroacetamide (PubChem CID 167481765) has the molecular formula C28H44F3N5O5 and a molecular weight of 587.68 g/mol. Its IUPAC name is N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclobutyl)oxybutan-1-one;2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclobutyl)oxybutan-1-one;2,2,2-trifluoroacetamide
PubChem CID167481765
Molecular FormulaC28H44F3N5O5
Molecular Weight587.68 g/mol
Exact Mass587.33
IUPAC NameN-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclobutyl)oxybutan-1-one;2,2,2-trifluoroacetamide
SMILESCC1(C)CC(CC(C#N)NC=O)C(=O)N1.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1(C)CCC1.NC(=O)C(F)(F)F
InChIInChI=1S/C16H27NO2.C10H15N3O2.C2H2F3NO/c1-11(19-16(4)6-5-7-16)8-14(18)17-9-12-13(10-17)15(12,2)3;1-10(2)4-7(9(15)13-10)3-8(5-11)12-6-14;3-2(4,5)1(6)7/h11-13H,5-10H2,1-4H3;6-8H,3-4H2,1-2H3,(H,12,14)(H,13,15);(H2,6,7)/t11-,12?,13?;;/m1../s1
InChIKeyUUFAPBFLPCTXCK-ZZGUDKRMSA-N
XLogP2.80
TPSA154.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.68
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclobutyl)oxybutan-1-one;2,2,2-trifluoroacetamide?
The IUPAC name of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclobutyl)oxybutan-1-one;2,2,2-trifluoroacetamide (CID 167481765) is N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclobutyl)oxybutan-1-one;2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclobutyl)oxybutan-1-one;2,2,2-trifluoroacetamide?
The canonical SMILES for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclobutyl)oxybutan-1-one;2,2,2-trifluoroacetamide is CC1(C)CC(CC(C#N)NC=O)C(=O)N1.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC1(C)CCC1.NC(=O)C(F)(F)F.
What is the InChIKey of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclobutyl)oxybutan-1-one;2,2,2-trifluoroacetamide?
The InChIKey is UUFAPBFLPCTXCK-ZZGUDKRMSA-N. The full InChI is InChI=1S/C16H27NO2.C10H15N3O2.C2H2F3NO/c1-11(19-16(4)6-5-7-16)8-14(18)17-9-12-13(10-17)15(12,2)3;1-10(2)4-7(9(15)13-10)3-8(5-11)12-6-14;3-2(4,5)1(6)7/h11-13H,5-10H2,1-4H3;6-8H,3-4H2,1-2H3,(H,12,14)(H,13,15);(H2,6,7)/t11-,12?,13?;;/m1../s1.
What are the key properties of N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclobutyl)oxybutan-1-one;2,2,2-trifluoroacetamide?
N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclobutyl)oxybutan-1-one;2,2,2-trifluoroacetamide has a molecular weight of 587.68 g/mol, XLogP of 2.80, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-cyano-2-(5,5-dimethyl-2-oxopyrrolidin-3-yl)ethyl]formamide;(3R)-1-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-3-(1-methylcyclobutyl)oxybutan-1-one;2,2,2-trifluoroacetamide is sourced from PubChem (CID 167481765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).