acetylene;ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane

C17H31F3N2O3 — CID 172626115

IUPACacetylene;ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane
SMILESC#C.CC.CC(C)C.COC(=O)NCC(=O)N1CC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C9H13F3N2O3.C4H10.C2H6.C2H2/c1-17-8(16)13-4-7(15)14-3-2-6(5-14)9(10,11)12;1-4(2)3;2*1-2/h6H,2-5H2,1H3,(H,13,16);4H,1-3H3;1-2H3;1-2H/t6-;;;/m1.../s1
InChIKeyHYKYFMZHGPFJIY-VMESQJNGSA-N
MW368.44 g/mol
LogP3.69
Rot. Bonds2

About acetylene;ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane

acetylene;ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane (PubChem CID 172626115) has the molecular formula C17H31F3N2O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is acetylene;ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane.

Molecular Properties

Compound Nameacetylene;ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane
PubChem CID172626115
Molecular FormulaC17H31F3N2O3
Molecular Weight368.44 g/mol
Exact Mass368.23
IUPAC Nameacetylene;ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane
SMILESC#C.CC.CC(C)C.COC(=O)NCC(=O)N1CC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C9H13F3N2O3.C4H10.C2H6.C2H2/c1-17-8(16)13-4-7(15)14-3-2-6(5-14)9(10,11)12;1-4(2)3;2*1-2/h6H,2-5H2,1H3,(H,13,16);4H,1-3H3;1-2H3;1-2H/t6-;;;/m1.../s1
InChIKeyHYKYFMZHGPFJIY-VMESQJNGSA-N
XLogP3.69
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane?
The IUPAC name of acetylene;ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane (CID 172626115) is acetylene;ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane.
What is the SMILES notation for acetylene;ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane?
The canonical SMILES for acetylene;ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane is C#C.CC.CC(C)C.COC(=O)NCC(=O)N1CC[C@@H](C(F)(F)F)C1.
What is the InChIKey of acetylene;ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane?
The InChIKey is HYKYFMZHGPFJIY-VMESQJNGSA-N. The full InChI is InChI=1S/C9H13F3N2O3.C4H10.C2H6.C2H2/c1-17-8(16)13-4-7(15)14-3-2-6(5-14)9(10,11)12;1-4(2)3;2*1-2/h6H,2-5H2,1H3,(H,13,16);4H,1-3H3;1-2H3;1-2H/t6-;;;/m1.../s1.
What are the key properties of acetylene;ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane?
acetylene;ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane has a molecular weight of 368.44 g/mol, XLogP of 3.69, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;ethane;methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane is sourced from PubChem (CID 172626115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).