[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid

C20H27BrN2O6 — CID 2931678

IUPAC[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid
SMILESCOc1ccc(Br)cc1CN1CCCC(C(=O)N2CCCC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C18H25BrN2O2.C2H2O4/c1-23-17-7-6-16(19)11-15(17)13-20-8-4-5-14(12-20)18(22)21-9-2-3-10-21;3-1(4)2(5)6/h6-7,11,14H,2-5,8-10,12-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyUCCRNXZCHFEYNU-UHFFFAOYSA-N
MW471.35 g/mol
LogP2.45
Rot. Bonds4

About [1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid

[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid (PubChem CID 2931678) has the molecular formula C20H27BrN2O6 and a molecular weight of 471.35 g/mol. Its IUPAC name is [1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid.

Molecular Properties

Compound Name[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid
PubChem CID2931678
Molecular FormulaC20H27BrN2O6
Molecular Weight471.35 g/mol
Exact Mass470.11
IUPAC Name[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid
SMILESCOc1ccc(Br)cc1CN1CCCC(C(=O)N2CCCC2)C1.O=C(O)C(=O)O
InChIInChI=1S/C18H25BrN2O2.C2H2O4/c1-23-17-7-6-16(19)11-15(17)13-20-8-4-5-14(12-20)18(22)21-9-2-3-10-21;3-1(4)2(5)6/h6-7,11,14H,2-5,8-10,12-13H2,1H3;(H,3,4)(H,5,6)
InChIKeyUCCRNXZCHFEYNU-UHFFFAOYSA-N
XLogP2.45
TPSA107.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.35
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid?
The IUPAC name of [1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid (CID 2931678) is [1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid.
What is the SMILES notation for [1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid?
The canonical SMILES for [1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid is COc1ccc(Br)cc1CN1CCCC(C(=O)N2CCCC2)C1.O=C(O)C(=O)O.
What is the InChIKey of [1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid?
The InChIKey is UCCRNXZCHFEYNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN2O2.C2H2O4/c1-23-17-7-6-16(19)11-15(17)13-20-8-4-5-14(12-20)18(22)21-9-2-3-10-21;3-1(4)2(5)6/h6-7,11,14H,2-5,8-10,12-13H2,1H3;(H,3,4)(H,5,6).
What are the key properties of [1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid?
[1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid has a molecular weight of 471.35 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(5-bromo-2-methoxyphenyl)methyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone;oxalic acid is sourced from PubChem (CID 2931678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).