methyl 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]pyrrolidine-3-carboxylate

C10H17F3N2O2 — CID 103366413

IUPACmethyl 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(CC(CN)C(F)(F)F)C1
InChIInChI=1S/C10H17F3N2O2/c1-17-9(16)7-2-3-15(5-7)6-8(4-14)10(11,12)13/h7-8H,2-6,14H2,1H3
InChIKeyOEQKYXZMIVVLGC-UHFFFAOYSA-N
MW254.25 g/mol
LogP0.62
Rot. Bonds4

About methyl 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]pyrrolidine-3-carboxylate

methyl 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]pyrrolidine-3-carboxylate (PubChem CID 103366413) has the molecular formula C10H17F3N2O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is methyl 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]pyrrolidine-3-carboxylate
PubChem CID103366413
Molecular FormulaC10H17F3N2O2
Molecular Weight254.25 g/mol
Exact Mass254.12
IUPAC Namemethyl 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]pyrrolidine-3-carboxylate
SMILESCOC(=O)C1CCN(CC(CN)C(F)(F)F)C1
InChIInChI=1S/C10H17F3N2O2/c1-17-9(16)7-2-3-15(5-7)6-8(4-14)10(11,12)13/h7-8H,2-6,14H2,1H3
InChIKeyOEQKYXZMIVVLGC-UHFFFAOYSA-N
XLogP0.62
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]pyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]pyrrolidine-3-carboxylate (CID 103366413) is methyl 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]pyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]pyrrolidine-3-carboxylate is COC(=O)C1CCN(CC(CN)C(F)(F)F)C1.
What is the InChIKey of methyl 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]pyrrolidine-3-carboxylate?
The InChIKey is OEQKYXZMIVVLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2O2/c1-17-9(16)7-2-3-15(5-7)6-8(4-14)10(11,12)13/h7-8H,2-6,14H2,1H3.
What are the key properties of methyl 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]pyrrolidine-3-carboxylate?
methyl 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]pyrrolidine-3-carboxylate has a molecular weight of 254.25 g/mol, XLogP of 0.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(aminomethyl)-3,3,3-trifluoropropyl]pyrrolidine-3-carboxylate is sourced from PubChem (CID 103366413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).