1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylpyrrolidine-1-carboxylate

C9H11F6NO2 — CID 123284912

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylpyrrolidine-1-carboxylate
SMILESCC1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C9H11F6NO2/c1-5-2-3-16(4-5)7(17)18-6(8(10,11)12)9(13,14)15/h5-6H,2-4H2,1H3
InChIKeyUIPDUGZWDFCDJZ-UHFFFAOYSA-N
MW279.18 g/mol
LogP2.96
Rot. Bonds1

About 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylpyrrolidine-1-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylpyrrolidine-1-carboxylate (PubChem CID 123284912) has the molecular formula C9H11F6NO2 and a molecular weight of 279.18 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylpyrrolidine-1-carboxylate
PubChem CID123284912
Molecular FormulaC9H11F6NO2
Molecular Weight279.18 g/mol
Exact Mass279.07
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylpyrrolidine-1-carboxylate
SMILESCC1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)C1
InChIInChI=1S/C9H11F6NO2/c1-5-2-3-16(4-5)7(17)18-6(8(10,11)12)9(13,14)15/h5-6H,2-4H2,1H3
InChIKeyUIPDUGZWDFCDJZ-UHFFFAOYSA-N
XLogP2.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.18
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,2,2-trifluoroethyl 3-methylpyrrolidine-1-carboxylate
CID 62734498
tert-butyl (3R)-3-methylpyrrolidine-1-carboxylate
CID 59070240
2,2-difluoro-1-(3-methylpyrrolidin-1-yl)propan-1-one
CID 130667579
ethane;2-fluoro-2-methyl-1-(3-methylpyrrolidin-1-yl)propan-1-one
CID 177053865
1,1,1,3,3,3-hexafluoropropan-2-yl 4-benzylpiperidine-1-carboxylate
CID 89480931
tert-butyl 3-methylpyrrolidine-1-carboxylate;formic acid
CID 143706686
3,3,3-trifluoro-2-hydroxy-2-methyl-1-(3-methylpyrrolidin-1-yl)propan-1-one
CID 143704226
butan-2-yl 4-methylpiperidine-1-carboxylate
CID 58345850
tert-butyl 3-(1-amino-2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
CID 82379516
trifluoro-[[4-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)piperazin-1-yl]methyl]boranuide
CID 140741496
1,1,1,3,3,3-hexafluoropropan-2-yl 4-[2-(4-methoxycarbonylphenyl)sulfonylethyl]piperidine-1-carboxylate
CID 164953315
2,2,2-trifluoroethyl 3-methylpiperidine-1-carboxylate
CID 65173275

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylpyrrolidine-1-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylpyrrolidine-1-carboxylate (CID 123284912) is 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylpyrrolidine-1-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylpyrrolidine-1-carboxylate is CC1CCN(C(=O)OC(C(F)(F)F)C(F)(F)F)C1.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylpyrrolidine-1-carboxylate?
The InChIKey is UIPDUGZWDFCDJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F6NO2/c1-5-2-3-16(4-5)7(17)18-6(8(10,11)12)9(13,14)15/h5-6H,2-4H2,1H3.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylpyrrolidine-1-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylpyrrolidine-1-carboxylate has a molecular weight of 279.18 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl 3-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 123284912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).