1-(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid

C17H18ClNO4 — CID 122114404

IUPAC1-(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
SMILESCc1c(C(=O)N2CC(C(=O)O)CCC2C)oc2c(Cl)cccc12
InChIInChI=1S/C17H18ClNO4/c1-9-6-7-11(17(21)22)8-19(9)16(20)14-10(2)12-4-3-5-13(18)15(12)23-14/h3-5,9,11H,6-8H2,1-2H3,(H,21,22)
InChIKeyNVZPBXCHNWIYMP-UHFFFAOYSA-N
MW335.79 g/mol
LogP3.72
Rot. Bonds2

About 1-(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid

1-(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid (PubChem CID 122114404) has the molecular formula C17H18ClNO4 and a molecular weight of 335.79 g/mol. Its IUPAC name is 1-(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
PubChem CID122114404
Molecular FormulaC17H18ClNO4
Molecular Weight335.79 g/mol
Exact Mass335.09
IUPAC Name1-(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
SMILESCc1c(C(=O)N2CC(C(=O)O)CCC2C)oc2c(Cl)cccc12
InChIInChI=1S/C17H18ClNO4/c1-9-6-7-11(17(21)22)8-19(9)16(20)14-10(2)12-4-3-5-13(18)15(12)23-14/h3-5,9,11H,6-8H2,1-2H3,(H,21,22)
InChIKeyNVZPBXCHNWIYMP-UHFFFAOYSA-N
XLogP3.72
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,3R)-3-[(7-chloro-3-methyl-1-benzofuran-2-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120675163
1-(7-chloro-3-methyl-1-benzofuran-2-yl)propan-1-one
CID 139929639
[(3R)-3-aminopyrrolidin-1-yl]-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 119410350
1-(3,5-dimethylfuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122113561
azetidin-1-yl-(7-chloro-3-methyl-1-benzofuran-2-yl)methanone
CID 17439317
1-(5-bromo-3-methylfuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122113905
(7-chloro-3-methyl-1-benzofuran-2-yl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 110878437
(7-chloro-3-methyl-1-benzofuran-2-yl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119539471
1-(2,5-dimethylfuran-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083917
1-(2-cyclopropyl-4-methyl-1,3-oxazole-5-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122112855
6-methyl-1-(2-methylquinoline-4-carbonyl)piperidine-3-carboxylic acid
CID 122083564
(7-chloro-3-methyl-1-benzofuran-2-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 51143726

Frequently Asked Questions

What is the IUPAC name of 1-(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid (CID 122114404) is 1-(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid is Cc1c(C(=O)N2CC(C(=O)O)CCC2C)oc2c(Cl)cccc12.
What is the InChIKey of 1-(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid?
The InChIKey is NVZPBXCHNWIYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO4/c1-9-6-7-11(17(21)22)8-19(9)16(20)14-10(2)12-4-3-5-13(18)15(12)23-14/h3-5,9,11H,6-8H2,1-2H3,(H,21,22).
What are the key properties of 1-(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid?
1-(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid has a molecular weight of 335.79 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-chloro-3-methyl-1-benzofuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122114404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).