benzyl 2-[2-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]acetate;oxalic acid

C25H30N2O9 — CID 652404

IUPACbenzyl 2-[2-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]acetate;oxalic acid
SMILESCOc1ccc(NC(=O)C2CCCCN2CC(=O)OCc2ccccc2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C23H28N2O5.C2H2O4/c1-28-20-12-11-18(14-21(20)29-2)24-23(27)19-10-6-7-13-25(19)15-22(26)30-16-17-8-4-3-5-9-17;3-1(4)2(5)6/h3-5,8-9,11-12,14,19H,6-7,10,13,15-16H2,1-2H3,(H,24,27);(H,3,4)(H,5,6)
InChIKeyQLAXSXVMBJRQCP-UHFFFAOYSA-N
MW502.52 g/mol
LogP2.40
Rot. Bonds8

About benzyl 2-[2-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]acetate;oxalic acid

benzyl 2-[2-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]acetate;oxalic acid (PubChem CID 652404) has the molecular formula C25H30N2O9 and a molecular weight of 502.52 g/mol. Its IUPAC name is benzyl 2-[2-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]acetate;oxalic acid.

Molecular Properties

Compound Namebenzyl 2-[2-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]acetate;oxalic acid
PubChem CID652404
Molecular FormulaC25H30N2O9
Molecular Weight502.52 g/mol
Exact Mass502.20
IUPAC Namebenzyl 2-[2-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]acetate;oxalic acid
SMILESCOc1ccc(NC(=O)C2CCCCN2CC(=O)OCc2ccccc2)cc1OC.O=C(O)C(=O)O
InChIInChI=1S/C23H28N2O5.C2H2O4/c1-28-20-12-11-18(14-21(20)29-2)24-23(27)19-10-6-7-13-25(19)15-22(26)30-16-17-8-4-3-5-9-17;3-1(4)2(5)6/h3-5,8-9,11-12,14,19H,6-7,10,13,15-16H2,1-2H3,(H,24,27);(H,3,4)(H,5,6)
InChIKeyQLAXSXVMBJRQCP-UHFFFAOYSA-N
XLogP2.40
TPSA151.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.52
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 benzyl 2-[2-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]acetate;oxalic acid?
The IUPAC name of benzyl 2-[2-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]acetate;oxalic acid (CID 652404) is benzyl 2-[2-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]acetate;oxalic acid.
What is the SMILES notation for benzyl 2-[2-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]acetate;oxalic acid?
The canonical SMILES for benzyl 2-[2-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]acetate;oxalic acid is COc1ccc(NC(=O)C2CCCCN2CC(=O)OCc2ccccc2)cc1OC.O=C(O)C(=O)O.
What is the InChIKey of benzyl 2-[2-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]acetate;oxalic acid?
The InChIKey is QLAXSXVMBJRQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O5.C2H2O4/c1-28-20-12-11-18(14-21(20)29-2)24-23(27)19-10-6-7-13-25(19)15-22(26)30-16-17-8-4-3-5-9-17;3-1(4)2(5)6/h3-5,8-9,11-12,14,19H,6-7,10,13,15-16H2,1-2H3,(H,24,27);(H,3,4)(H,5,6).
What are the key properties of benzyl 2-[2-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]acetate;oxalic acid?
benzyl 2-[2-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]acetate;oxalic acid has a molecular weight of 502.52 g/mol, XLogP of 2.40, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[2-[(3,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]acetate;oxalic acid is sourced from PubChem (CID 652404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).