(3S)-3-(2-methylpropoxy)pyrrolidine;2,2,2-trifluoroacetic acid

C10H18F3NO3 — CID 137352945

IUPAC(3S)-3-(2-methylpropoxy)pyrrolidine;2,2,2-trifluoroacetic acid
SMILESCC(C)CO[C@H]1CCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H17NO.C2HF3O2/c1-7(2)6-10-8-3-4-9-5-8;3-2(4,5)1(6)7/h7-9H,3-6H2,1-2H3;(H,6,7)/t8-;/m0./s1
InChIKeyPEMVKPUXJYGIOK-QRPNPIFTSA-N
MW257.25 g/mol
LogP1.65
Rot. Bonds3

About (3S)-3-(2-methylpropoxy)pyrrolidine;2,2,2-trifluoroacetic acid

(3S)-3-(2-methylpropoxy)pyrrolidine;2,2,2-trifluoroacetic acid (PubChem CID 137352945) has the molecular formula C10H18F3NO3 and a molecular weight of 257.25 g/mol. Its IUPAC name is (3S)-3-(2-methylpropoxy)pyrrolidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-3-(2-methylpropoxy)pyrrolidine;2,2,2-trifluoroacetic acid
PubChem CID137352945
Molecular FormulaC10H18F3NO3
Molecular Weight257.25 g/mol
Exact Mass257.12
IUPAC Name(3S)-3-(2-methylpropoxy)pyrrolidine;2,2,2-trifluoroacetic acid
SMILESCC(C)CO[C@H]1CCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H17NO.C2HF3O2/c1-7(2)6-10-8-3-4-9-5-8;3-2(4,5)1(6)7/h7-9H,3-6H2,1-2H3;(H,6,7)/t8-;/m0./s1
InChIKeyPEMVKPUXJYGIOK-QRPNPIFTSA-N
XLogP1.65
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-methylpropoxy)pyrrolidine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-3-(2-methylpropoxy)pyrrolidine;2,2,2-trifluoroacetic acid (CID 137352945) is (3S)-3-(2-methylpropoxy)pyrrolidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-3-(2-methylpropoxy)pyrrolidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-3-(2-methylpropoxy)pyrrolidine;2,2,2-trifluoroacetic acid is CC(C)CO[C@H]1CCNC1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-3-(2-methylpropoxy)pyrrolidine;2,2,2-trifluoroacetic acid?
The InChIKey is PEMVKPUXJYGIOK-QRPNPIFTSA-N. The full InChI is InChI=1S/C8H17NO.C2HF3O2/c1-7(2)6-10-8-3-4-9-5-8;3-2(4,5)1(6)7/h7-9H,3-6H2,1-2H3;(H,6,7)/t8-;/m0./s1.
What are the key properties of (3S)-3-(2-methylpropoxy)pyrrolidine;2,2,2-trifluoroacetic acid?
(3S)-3-(2-methylpropoxy)pyrrolidine;2,2,2-trifluoroacetic acid has a molecular weight of 257.25 g/mol, XLogP of 1.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-methylpropoxy)pyrrolidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 137352945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).