methyl 1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate

C9H14F3NO2 — CID 79002815

IUPACmethyl 1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(CCC(F)(F)F)C1
InChIInChI=1S/C9H14F3NO2/c1-15-8(14)7-2-4-13(6-7)5-3-9(10,11)12/h7H,2-6H2,1H3
InChIKeyRRANOUUDFNVQLO-UHFFFAOYSA-N
MW225.21 g/mol
LogP1.43
Rot. Bonds3

About methyl 1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate

methyl 1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate (PubChem CID 79002815) has the molecular formula C9H14F3NO2 and a molecular weight of 225.21 g/mol. Its IUPAC name is methyl 1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate
PubChem CID79002815
Molecular FormulaC9H14F3NO2
Molecular Weight225.21 g/mol
Exact Mass225.10
IUPAC Namemethyl 1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(CCC(F)(F)F)C1
InChIInChI=1S/C9H14F3NO2/c1-15-8(14)7-2-4-13(6-7)5-3-9(10,11)12/h7H,2-6H2,1H3
InChIKeyRRANOUUDFNVQLO-UHFFFAOYSA-N
XLogP1.43
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.21
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate (CID 79002815) is methyl 1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate is COC(=O)C1CCN(CCC(F)(F)F)C1.
What is the InChIKey of methyl 1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate?
The InChIKey is RRANOUUDFNVQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3NO2/c1-15-8(14)7-2-4-13(6-7)5-3-9(10,11)12/h7H,2-6H2,1H3.
What are the key properties of methyl 1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate?
methyl 1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate has a molecular weight of 225.21 g/mol, XLogP of 1.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3,3,3-trifluoropropyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 79002815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).