oxalic acid;1-[3-(2-propan-2-ylphenoxy)propyl]pyrrolidine

C18H27NO5 — CID 2865694

IUPACoxalic acid;1-[3-(2-propan-2-ylphenoxy)propyl]pyrrolidine
SMILESCC(C)c1ccccc1OCCCN1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C16H25NO.C2H2O4/c1-14(2)15-8-3-4-9-16(15)18-13-7-12-17-10-5-6-11-17;3-1(4)2(5)6/h3-4,8-9,14H,5-7,10-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyQWDHSOFIWDDKLJ-UHFFFAOYSA-N
MW337.42 g/mol
LogP2.83
Rot. Bonds6

About oxalic acid;1-[3-(2-propan-2-ylphenoxy)propyl]pyrrolidine

oxalic acid;1-[3-(2-propan-2-ylphenoxy)propyl]pyrrolidine (PubChem CID 2865694) has the molecular formula C18H27NO5 and a molecular weight of 337.42 g/mol. Its IUPAC name is oxalic acid;1-[3-(2-propan-2-ylphenoxy)propyl]pyrrolidine.

Molecular Properties

Compound Nameoxalic acid;1-[3-(2-propan-2-ylphenoxy)propyl]pyrrolidine
PubChem CID2865694
Molecular FormulaC18H27NO5
Molecular Weight337.42 g/mol
Exact Mass337.19
IUPAC Nameoxalic acid;1-[3-(2-propan-2-ylphenoxy)propyl]pyrrolidine
SMILESCC(C)c1ccccc1OCCCN1CCCC1.O=C(O)C(=O)O
InChIInChI=1S/C16H25NO.C2H2O4/c1-14(2)15-8-3-4-9-16(15)18-13-7-12-17-10-5-6-11-17;3-1(4)2(5)6/h3-4,8-9,14H,5-7,10-13H2,1-2H3;(H,3,4)(H,5,6)
InChIKeyQWDHSOFIWDDKLJ-UHFFFAOYSA-N
XLogP2.83
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxalic acid;1-[3-(2-propan-2-ylphenoxy)propyl]pyrrolidine?
The IUPAC name of oxalic acid;1-[3-(2-propan-2-ylphenoxy)propyl]pyrrolidine (CID 2865694) is oxalic acid;1-[3-(2-propan-2-ylphenoxy)propyl]pyrrolidine.
What is the SMILES notation for oxalic acid;1-[3-(2-propan-2-ylphenoxy)propyl]pyrrolidine?
The canonical SMILES for oxalic acid;1-[3-(2-propan-2-ylphenoxy)propyl]pyrrolidine is CC(C)c1ccccc1OCCCN1CCCC1.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;1-[3-(2-propan-2-ylphenoxy)propyl]pyrrolidine?
The InChIKey is QWDHSOFIWDDKLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO.C2H2O4/c1-14(2)15-8-3-4-9-16(15)18-13-7-12-17-10-5-6-11-17;3-1(4)2(5)6/h3-4,8-9,14H,5-7,10-13H2,1-2H3;(H,3,4)(H,5,6).
What are the key properties of oxalic acid;1-[3-(2-propan-2-ylphenoxy)propyl]pyrrolidine?
oxalic acid;1-[3-(2-propan-2-ylphenoxy)propyl]pyrrolidine has a molecular weight of 337.42 g/mol, XLogP of 2.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;1-[3-(2-propan-2-ylphenoxy)propyl]pyrrolidine is sourced from PubChem (CID 2865694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).