1-[(3-methoxy-1-benzofuran-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid

C18H22N2O5 — CID 122123581

IUPAC1-[(3-methoxy-1-benzofuran-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCOc1c(CNC(=O)N2CC(C)CC(C(=O)O)C2)oc2ccccc12
InChIInChI=1S/C18H22N2O5/c1-11-7-12(17(21)22)10-20(9-11)18(23)19-8-15-16(24-2)13-5-3-4-6-14(13)25-15/h3-6,11-12H,7-10H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyZGOQDXZTHWYNRZ-UHFFFAOYSA-N
MW346.38 g/mol
LogP2.69
Rot. Bonds4

About 1-[(3-methoxy-1-benzofuran-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid

1-[(3-methoxy-1-benzofuran-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid (PubChem CID 122123581) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is 1-[(3-methoxy-1-benzofuran-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-methoxy-1-benzofuran-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
PubChem CID122123581
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Name1-[(3-methoxy-1-benzofuran-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
SMILESCOc1c(CNC(=O)N2CC(C)CC(C(=O)O)C2)oc2ccccc12
InChIInChI=1S/C18H22N2O5/c1-11-7-12(17(21)22)10-20(9-11)18(23)19-8-15-16(24-2)13-5-3-4-6-14(13)25-15/h3-6,11-12H,7-10H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyZGOQDXZTHWYNRZ-UHFFFAOYSA-N
XLogP2.69
TPSA92.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-methoxyphenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122121860
5-methyl-1-[(2,4,5-trimethoxyphenyl)methylcarbamoyl]piperidine-3-carboxylic acid
CID 122121950
5-methyl-1-(2-phenylethylcarbamoyl)piperidine-3-carboxylic acid
CID 122121841
1-[(2,5-dimethoxyphenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122072
1-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122341
1-[(2-methoxy-2-phenylpropyl)carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122124047
1-[(4-methoxycarbonyl-5-methylfuran-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122264
5-methyl-1-[[3-(morpholine-4-carbonyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122122480
5-methyl-1-[[4-(methylsulfinylmethyl)phenyl]methylcarbamoyl]piperidine-3-carboxylic acid
CID 122123831
1-[(2-cyclopentyloxyphenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122322
1-[(4-methoxy-3-nitrophenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122122368
1-[(1-ethylpyrazol-4-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123820

Frequently Asked Questions

What is the IUPAC name of 1-[(3-methoxy-1-benzofuran-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-methoxy-1-benzofuran-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid (CID 122123581) is 1-[(3-methoxy-1-benzofuran-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-methoxy-1-benzofuran-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-methoxy-1-benzofuran-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid is COc1c(CNC(=O)N2CC(C)CC(C(=O)O)C2)oc2ccccc12.
What is the InChIKey of 1-[(3-methoxy-1-benzofuran-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
The InChIKey is ZGOQDXZTHWYNRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-11-7-12(17(21)22)10-20(9-11)18(23)19-8-15-16(24-2)13-5-3-4-6-14(13)25-15/h3-6,11-12H,7-10H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 1-[(3-methoxy-1-benzofuran-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid?
1-[(3-methoxy-1-benzofuran-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid has a molecular weight of 346.38 g/mol, XLogP of 2.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methoxy-1-benzofuran-2-yl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122123581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).