1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-4-carboxylic acid

C18H21NO4 — CID 82183414

IUPAC1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-4-carboxylic acid
SMILESCc1c(C(=O)CCN2CCC(C(=O)O)CC2)oc2ccccc12
InChIInChI=1S/C18H21NO4/c1-12-14-4-2-3-5-16(14)23-17(12)15(20)8-11-19-9-6-13(7-10-19)18(21)22/h2-5,13H,6-11H2,1H3,(H,21,22)
InChIKeyQTILRTBMWJKCTR-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.11
Rot. Bonds5

About 1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-4-carboxylic acid

1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-4-carboxylic acid (PubChem CID 82183414) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-4-carboxylic acid
PubChem CID82183414
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-4-carboxylic acid
SMILESCc1c(C(=O)CCN2CCC(C(=O)O)CC2)oc2ccccc12
InChIInChI=1S/C18H21NO4/c1-12-14-4-2-3-5-16(14)23-17(12)15(20)8-11-19-9-6-13(7-10-19)18(21)22/h2-5,13H,6-11H2,1H3,(H,21,22)
InChIKeyQTILRTBMWJKCTR-UHFFFAOYSA-N
XLogP3.11
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-4-carboxylic acid (CID 82183414) is 1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-4-carboxylic acid is Cc1c(C(=O)CCN2CCC(C(=O)O)CC2)oc2ccccc12.
What is the InChIKey of 1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-4-carboxylic acid?
The InChIKey is QTILRTBMWJKCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-12-14-4-2-3-5-16(14)23-17(12)15(20)8-11-19-9-6-13(7-10-19)18(21)22/h2-5,13H,6-11H2,1H3,(H,21,22).
What are the key properties of 1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-4-carboxylic acid?
1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-4-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 82183414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).