acetaldehyde;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate

C20H35F3N2O4 — CID 167481313

IUPACacetaldehyde;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate
SMILESCC(C)C.CC1(C)C2CN(C(=O)CNC(=O)OC(C)(C)C(F)(F)F)CC21.CC=O
InChIInChI=1S/C14H21F3N2O3.C4H10.C2H4O/c1-12(2)8-6-19(7-9(8)12)10(20)5-18-11(21)22-13(3,4)14(15,16)17;1-4(2)3;1-2-3/h8-9H,5-7H2,1-4H3,(H,18,21);4H,1-3H3;2H,1H3
InChIKeyWIZIRSVQRGTTBT-UHFFFAOYSA-N
MW424.50 g/mol
LogP4.04
Rot. Bonds3

About acetaldehyde;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate

acetaldehyde;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate (PubChem CID 167481313) has the molecular formula C20H35F3N2O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is acetaldehyde;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate.

Molecular Properties

Compound Nameacetaldehyde;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate
PubChem CID167481313
Molecular FormulaC20H35F3N2O4
Molecular Weight424.50 g/mol
Exact Mass424.25
IUPAC Nameacetaldehyde;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate
SMILESCC(C)C.CC1(C)C2CN(C(=O)CNC(=O)OC(C)(C)C(F)(F)F)CC21.CC=O
InChIInChI=1S/C14H21F3N2O3.C4H10.C2H4O/c1-12(2)8-6-19(7-9(8)12)10(20)5-18-11(21)22-13(3,4)14(15,16)17;1-4(2)3;1-2-3/h8-9H,5-7H2,1-4H3,(H,18,21);4H,1-3H3;2H,1H3
InChIKeyWIZIRSVQRGTTBT-UHFFFAOYSA-N
XLogP4.04
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze acetaldehyde;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate?
The IUPAC name of acetaldehyde;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate (CID 167481313) is acetaldehyde;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate.
What is the SMILES notation for acetaldehyde;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate?
The canonical SMILES for acetaldehyde;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate is CC(C)C.CC1(C)C2CN(C(=O)CNC(=O)OC(C)(C)C(F)(F)F)CC21.CC=O.
What is the InChIKey of acetaldehyde;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate?
The InChIKey is WIZIRSVQRGTTBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O3.C4H10.C2H4O/c1-12(2)8-6-19(7-9(8)12)10(20)5-18-11(21)22-13(3,4)14(15,16)17;1-4(2)3;1-2-3/h8-9H,5-7H2,1-4H3,(H,18,21);4H,1-3H3;2H,1H3.
What are the key properties of acetaldehyde;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate?
acetaldehyde;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate has a molecular weight of 424.50 g/mol, XLogP of 4.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;2-methylpropane;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 167481313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).