1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylpiperidine-2-carboxylic acid

C16H20BrNO3 — CID 107072585

IUPAC1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(Cc2cc(Br)cc3c2OCC3)C1C(=O)O
InChIInChI=1S/C16H20BrNO3/c1-10-3-2-5-18(14(10)16(19)20)9-12-8-13(17)7-11-4-6-21-15(11)12/h7-8,10,14H,2-6,9H2,1H3,(H,19,20)
InChIKeyAMMWFJVWMZVPON-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.07
Rot. Bonds3

About 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylpiperidine-2-carboxylic acid

1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylpiperidine-2-carboxylic acid (PubChem CID 107072585) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylpiperidine-2-carboxylic acid
PubChem CID107072585
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylpiperidine-2-carboxylic acid
SMILESCC1CCCN(Cc2cc(Br)cc3c2OCC3)C1C(=O)O
InChIInChI=1S/C16H20BrNO3/c1-10-3-2-5-18(14(10)16(19)20)9-12-8-13(17)7-11-4-6-21-15(11)12/h7-8,10,14H,2-6,9H2,1H3,(H,19,20)
InChIKeyAMMWFJVWMZVPON-UHFFFAOYSA-N
XLogP3.07
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-N-[[1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]piperidin-2-yl]methyl]propanamide;hydrochloride
CID 120911091
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-oxopiperazine-2-carboxylic acid
CID 107439665
methyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3-carboxylate
CID 104773304
1-[(2-carbamoylphenyl)methyl]-3-methylpiperidine-2-carboxylic acid
CID 107072129
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-(propan-2-ylamino)pyrrolidin-2-one
CID 104703526
1-(6-bicyclo[3.1.0]hexanyl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 115796953
2-(6-bromo-3,4-dihydro-2H-chromen-8-yl)acetic acid
CID 83903491
5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentanoic acid
CID 104541947
1-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3-cycloheptylpropan-2-one
CID 115796676
8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
CID 104703493
1-(azepan-2-yl)-2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)ethanone
CID 116582740
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-N-ethylpiperidin-4-amine
CID 104703007

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylpiperidine-2-carboxylic acid (CID 107072585) is 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylpiperidine-2-carboxylic acid is CC1CCCN(Cc2cc(Br)cc3c2OCC3)C1C(=O)O.
What is the InChIKey of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylpiperidine-2-carboxylic acid?
The InChIKey is AMMWFJVWMZVPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-10-3-2-5-18(14(10)16(19)20)9-12-8-13(17)7-11-4-6-21-15(11)12/h7-8,10,14H,2-6,9H2,1H3,(H,19,20).
What are the key properties of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylpiperidine-2-carboxylic acid?
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylpiperidine-2-carboxylic acid has a molecular weight of 354.24 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 107072585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).