ethane;propan-2-yl 3-cyano-3-(trifluoromethyl)pyrrolidine-1-carboxylate

C12H19F3N2O2 — CID 177326225

IUPACethane;propan-2-yl 3-cyano-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC.CC(C)OC(=O)N1CCC(C#N)(C(F)(F)F)C1
InChIInChI=1S/C10H13F3N2O2.C2H6/c1-7(2)17-8(16)15-4-3-9(5-14,6-15)10(11,12)13;1-2/h7H,3-4,6H2,1-2H3;1-2H3
InChIKeyXJTGHEUCPNWWKX-UHFFFAOYSA-N
MW280.29 g/mol
LogP3.34
Rot. Bonds1

About ethane;propan-2-yl 3-cyano-3-(trifluoromethyl)pyrrolidine-1-carboxylate

ethane;propan-2-yl 3-cyano-3-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 177326225) has the molecular formula C12H19F3N2O2 and a molecular weight of 280.29 g/mol. Its IUPAC name is ethane;propan-2-yl 3-cyano-3-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethane;propan-2-yl 3-cyano-3-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID177326225
Molecular FormulaC12H19F3N2O2
Molecular Weight280.29 g/mol
Exact Mass280.14
IUPAC Nameethane;propan-2-yl 3-cyano-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESCC.CC(C)OC(=O)N1CCC(C#N)(C(F)(F)F)C1
InChIInChI=1S/C10H13F3N2O2.C2H6/c1-7(2)17-8(16)15-4-3-9(5-14,6-15)10(11,12)13;1-2/h7H,3-4,6H2,1-2H3;1-2H3
InChIKeyXJTGHEUCPNWWKX-UHFFFAOYSA-N
XLogP3.34
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.29
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 3-methyl-3-methylsulfanylpyrrolidine-1-carboxylate
CID 123731461
propan-2-yl 4,4-diethylpiperidine-1-carboxylate
CID 116655860
propan-2-yl 2-methyl-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 177327328
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl (3R)-3-amino-3-cyanopyrrolidine-1-carboxylate
CID 86330831
propan-2-yl 4-(cyanomethyl)piperazine-1-carboxylate
CID 63336764
3-fluoro-1-[(2R)-2-hydroxypropanoyl]pyrrolidine-3-carbonitrile
CID 130735483
tert-butyl 3-cyano-3-propan-2-ylpiperidine-1-carboxylate
CID 130516891
ethane;propan-2-yl piperazine-1-carboxylate
CID 142145252
tert-butyl 3-cyano-3-formylpyrrolidine-1-carboxylate
CID 130067975
propan-2-yl (3S,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 79410861
propan-2-yl 3,4-dihydroxypyrrolidine-1-carboxylate
CID 106668534

Frequently Asked Questions

What is the IUPAC name of ethane;propan-2-yl 3-cyano-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of ethane;propan-2-yl 3-cyano-3-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 177326225) is ethane;propan-2-yl 3-cyano-3-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for ethane;propan-2-yl 3-cyano-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for ethane;propan-2-yl 3-cyano-3-(trifluoromethyl)pyrrolidine-1-carboxylate is CC.CC(C)OC(=O)N1CCC(C#N)(C(F)(F)F)C1.
What is the InChIKey of ethane;propan-2-yl 3-cyano-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is XJTGHEUCPNWWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2.C2H6/c1-7(2)17-8(16)15-4-3-9(5-14,6-15)10(11,12)13;1-2/h7H,3-4,6H2,1-2H3;1-2H3.
What are the key properties of ethane;propan-2-yl 3-cyano-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
ethane;propan-2-yl 3-cyano-3-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 280.29 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propan-2-yl 3-cyano-3-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 177326225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).