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

C13H23F3N2O3 — CID 172626112

IUPACmethyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane
SMILESCC(C)C.COC(=O)NCC(=O)N1CC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C9H13F3N2O3.C4H10/c1-17-8(16)13-4-7(15)14-3-2-6(5-14)9(10,11)12;1-4(2)3/h6H,2-5H2,1H3,(H,13,16);4H,1-3H3/t6-;/m1./s1
InChIKeyABUCJVSXSYGBBG-FYZOBXCZSA-N
MW312.33 g/mol
LogP2.42
Rot. Bonds2

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

methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane (PubChem CID 172626112) has the molecular formula C13H23F3N2O3 and a molecular weight of 312.33 g/mol. Its IUPAC name is methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane.

Molecular Properties

Compound Namemethyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane
PubChem CID172626112
Molecular FormulaC13H23F3N2O3
Molecular Weight312.33 g/mol
Exact Mass312.17
IUPAC Namemethyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane
SMILESCC(C)C.COC(=O)NCC(=O)N1CC[C@@H](C(F)(F)F)C1
InChIInChI=1S/C9H13F3N2O3.C4H10/c1-17-8(16)13-4-7(15)14-3-2-6(5-14)9(10,11)12;1-4(2)3/h6H,2-5H2,1H3,(H,13,16);4H,1-3H3/t6-;/m1./s1
InChIKeyABUCJVSXSYGBBG-FYZOBXCZSA-N
XLogP2.42
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane?
The IUPAC name of methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane (CID 172626112) is methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane.
What is the SMILES notation for methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane?
The canonical SMILES for methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane is CC(C)C.COC(=O)NCC(=O)N1CC[C@@H](C(F)(F)F)C1.
What is the InChIKey of methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane?
The InChIKey is ABUCJVSXSYGBBG-FYZOBXCZSA-N. The full InChI is InChI=1S/C9H13F3N2O3.C4H10/c1-17-8(16)13-4-7(15)14-3-2-6(5-14)9(10,11)12;1-4(2)3/h6H,2-5H2,1H3,(H,13,16);4H,1-3H3/t6-;/m1./s1.
What are the key properties of methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane?
methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane has a molecular weight of 312.33 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-oxo-2-[(3R)-3-(trifluoromethyl)pyrrolidin-1-yl]ethyl]carbamate;2-methylpropane is sourced from PubChem (CID 172626112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).