(3S)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]pyrrolidine;2,2,2-trifluoroacetic acid

C15H28F3NO7 — CID 130449407

IUPAC(3S)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]pyrrolidine;2,2,2-trifluoroacetic acid
SMILESCOCCOCCOCCOCCO[C@H]1CCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H27NO5.C2HF3O2/c1-15-4-5-16-6-7-17-8-9-18-10-11-19-13-2-3-14-12-13;3-2(4,5)1(6)7/h13-14H,2-12H2,1H3;(H,6,7)/t13-;/m0./s1
InChIKeyDNSROVNBSIRWPF-ZOWNYOTGSA-N
MW391.38 g/mol
LogP0.69
Rot. Bonds13

About (3S)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]pyrrolidine;2,2,2-trifluoroacetic acid

(3S)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]pyrrolidine;2,2,2-trifluoroacetic acid (PubChem CID 130449407) has the molecular formula C15H28F3NO7 and a molecular weight of 391.38 g/mol. Its IUPAC name is (3S)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]pyrrolidine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]pyrrolidine;2,2,2-trifluoroacetic acid
PubChem CID130449407
Molecular FormulaC15H28F3NO7
Molecular Weight391.38 g/mol
Exact Mass391.18
IUPAC Name(3S)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]pyrrolidine;2,2,2-trifluoroacetic acid
SMILESCOCCOCCOCCOCCO[C@H]1CCNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H27NO5.C2HF3O2/c1-15-4-5-16-6-7-17-8-9-18-10-11-19-13-2-3-14-12-13;3-2(4,5)1(6)7/h13-14H,2-12H2,1H3;(H,6,7)/t13-;/m0./s1
InChIKeyDNSROVNBSIRWPF-ZOWNYOTGSA-N
XLogP0.69
TPSA95.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]pyrrolidine;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]pyrrolidine;2,2,2-trifluoroacetic acid (CID 130449407) is (3S)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]pyrrolidine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]pyrrolidine;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]pyrrolidine;2,2,2-trifluoroacetic acid is COCCOCCOCCOCCO[C@H]1CCNC1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]pyrrolidine;2,2,2-trifluoroacetic acid?
The InChIKey is DNSROVNBSIRWPF-ZOWNYOTGSA-N. The full InChI is InChI=1S/C13H27NO5.C2HF3O2/c1-15-4-5-16-6-7-17-8-9-18-10-11-19-13-2-3-14-12-13;3-2(4,5)1(6)7/h13-14H,2-12H2,1H3;(H,6,7)/t13-;/m0./s1.
What are the key properties of (3S)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]pyrrolidine;2,2,2-trifluoroacetic acid?
(3S)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]pyrrolidine;2,2,2-trifluoroacetic acid has a molecular weight of 391.38 g/mol, XLogP of 0.69, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]pyrrolidine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 130449407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).