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

C18H21NO4 — CID 82183584

IUPAC1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-2-carboxylic acid
SMILESCc1c(C(=O)CCN2CCCCC2C(=O)O)oc2ccccc12
InChIInChI=1S/C18H21NO4/c1-12-13-6-2-3-8-16(13)23-17(12)15(20)9-11-19-10-5-4-7-14(19)18(21)22/h2-3,6,8,14H,4-5,7,9-11H2,1H3,(H,21,22)
InChIKeyQLHYWHMVIGZCKY-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.25
Rot. Bonds5

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

1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-2-carboxylic acid (PubChem CID 82183584) 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-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-2-carboxylic acid
PubChem CID82183584
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-2-carboxylic acid
SMILESCc1c(C(=O)CCN2CCCCC2C(=O)O)oc2ccccc12
InChIInChI=1S/C18H21NO4/c1-12-13-6-2-3-8-16(13)23-17(12)15(20)9-11-19-10-5-4-7-14(19)18(21)22/h2-3,6,8,14H,4-5,7,9-11H2,1H3,(H,21,22)
InChIKeyQLHYWHMVIGZCKY-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-4-carboxylic acid
CID 82183414
3-[1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]pyrrolidin-2-yl]propanoic acid
CID 82183542
1-(3-oxo-3-phenylpropyl)piperidine-2-carboxylic acid
CID 22225856
3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
(3-methyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 768762
1-(1-benzofuran-3-ylmethyl)piperidine-2-carboxylic acid
CID 80702544
1-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]piperidine-2-carboxylic acid
CID 82183567
2-piperidin-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate
CID 649473
1-(3-phenylbutyl)piperidine-2-carboxylic acid
CID 65054037
(3-methyl-1-benzofuran-2-yl)-[(3R)-3-methylpiperidin-1-yl]methanone
CID 888224
1-[3-oxo-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]piperidine-2-carboxylic acid
CID 82183559
1-(naphthalen-1-ylmethyl)piperidine-2-carboxylic acid
CID 5212584

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-2-carboxylic acid (CID 82183584) is 1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-2-carboxylic acid is Cc1c(C(=O)CCN2CCCCC2C(=O)O)oc2ccccc12.
What is the InChIKey of 1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-2-carboxylic acid?
The InChIKey is QLHYWHMVIGZCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-12-13-6-2-3-8-16(13)23-17(12)15(20)9-11-19-10-5-4-7-14(19)18(21)22/h2-3,6,8,14H,4-5,7,9-11H2,1H3,(H,21,22).
What are the key properties of 1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-2-carboxylic acid?
1-[3-(3-methyl-1-benzofuran-2-yl)-3-oxopropyl]piperidine-2-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 3.25, 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-2-carboxylic acid is sourced from PubChem (CID 82183584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).