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-[(2-methylpropan-2-yl)oxy]butan-1-one;1-(trifluoromethyl)cyclopropane-1-carboxamide

C30H48F3N5O5 — CID 167481105

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-[(2-methylpropan-2-yl)oxy]butan-1-one;1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCC1(C)CC(CC(C#N)NC=O)C(=O)N1.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC(C)(C)C.NC(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C15H27NO2.C10H15N3O2.C5H6F3NO/c1-10(18-14(2,3)4)7-13(17)16-8-11-12(9-16)15(11,5)6;1-10(2)4-7(9(15)13-10)3-8(5-11)12-6-14;6-5(7,8)4(1-2-4)3(9)10/h10-12H,7-9H2,1-6H3;6-8H,3-4H2,1-2H3,(H,12,14)(H,13,15);1-2H2,(H2,9,10)/t10-,11?,12?;;/m1../s1
InChIKeyAJEGLLWAHBUGEK-DDSAHXNVSA-N
MW615.74 g/mol
LogP3.44
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-[(2-methylpropan-2-yl)oxy]butan-1-one;1-(trifluoromethyl)cyclopropane-1-carboxamide

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-[(2-methylpropan-2-yl)oxy]butan-1-one;1-(trifluoromethyl)cyclopropane-1-carboxamide (PubChem CID 167481105) has the molecular formula C30H48F3N5O5 and a molecular weight of 615.74 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-[(2-methylpropan-2-yl)oxy]butan-1-one;1-(trifluoromethyl)cyclopropane-1-carboxamide.

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-[(2-methylpropan-2-yl)oxy]butan-1-one;1-(trifluoromethyl)cyclopropane-1-carboxamide
PubChem CID167481105
Molecular FormulaC30H48F3N5O5
Molecular Weight615.74 g/mol
Exact Mass615.36
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-[(2-methylpropan-2-yl)oxy]butan-1-one;1-(trifluoromethyl)cyclopropane-1-carboxamide
SMILESCC1(C)CC(CC(C#N)NC=O)C(=O)N1.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC(C)(C)C.NC(=O)C1(C(F)(F)F)CC1
InChIInChI=1S/C15H27NO2.C10H15N3O2.C5H6F3NO/c1-10(18-14(2,3)4)7-13(17)16-8-11-12(9-16)15(11,5)6;1-10(2)4-7(9(15)13-10)3-8(5-11)12-6-14;6-5(7,8)4(1-2-4)3(9)10/h10-12H,7-9H2,1-6H3;6-8H,3-4H2,1-2H3,(H,12,14)(H,13,15);1-2H2,(H2,9,10)/t10-,11?,12?;;/m1../s1
InChIKeyAJEGLLWAHBUGEK-DDSAHXNVSA-N
XLogP3.44
TPSA154.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.74
LogP ≤ 53.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 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-[(2-methylpropan-2-yl)oxy]butan-1-one;1-(trifluoromethyl)cyclopropane-1-carboxamide with MolForge

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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-[(2-methylpropan-2-yl)oxy]butan-1-one;1-(trifluoromethyl)cyclopropane-1-carboxamide?
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-[(2-methylpropan-2-yl)oxy]butan-1-one;1-(trifluoromethyl)cyclopropane-1-carboxamide (CID 167481105) 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-[(2-methylpropan-2-yl)oxy]butan-1-one;1-(trifluoromethyl)cyclopropane-1-carboxamide.
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-[(2-methylpropan-2-yl)oxy]butan-1-one;1-(trifluoromethyl)cyclopropane-1-carboxamide?
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-[(2-methylpropan-2-yl)oxy]butan-1-one;1-(trifluoromethyl)cyclopropane-1-carboxamide is CC1(C)CC(CC(C#N)NC=O)C(=O)N1.C[C@H](CC(=O)N1CC2C(C1)C2(C)C)OC(C)(C)C.NC(=O)C1(C(F)(F)F)CC1.
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-[(2-methylpropan-2-yl)oxy]butan-1-one;1-(trifluoromethyl)cyclopropane-1-carboxamide?
The InChIKey is AJEGLLWAHBUGEK-DDSAHXNVSA-N. The full InChI is InChI=1S/C15H27NO2.C10H15N3O2.C5H6F3NO/c1-10(18-14(2,3)4)7-13(17)16-8-11-12(9-16)15(11,5)6;1-10(2)4-7(9(15)13-10)3-8(5-11)12-6-14;6-5(7,8)4(1-2-4)3(9)10/h10-12H,7-9H2,1-6H3;6-8H,3-4H2,1-2H3,(H,12,14)(H,13,15);1-2H2,(H2,9,10)/t10-,11?,12?;;/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-[(2-methylpropan-2-yl)oxy]butan-1-one;1-(trifluoromethyl)cyclopropane-1-carboxamide?
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-[(2-methylpropan-2-yl)oxy]butan-1-one;1-(trifluoromethyl)cyclopropane-1-carboxamide has a molecular weight of 615.74 g/mol, XLogP of 3.44, 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-[(2-methylpropan-2-yl)oxy]butan-1-one;1-(trifluoromethyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 167481105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).