(2R,3R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-3-carboxylic acid

C16H18BrNO4 — CID 122116875

IUPAC(2R,3R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)C1COc2ccc(Br)cc21
InChIInChI=1S/C16H18BrNO4/c1-9-11(16(20)21)3-2-6-18(9)15(19)13-8-22-14-5-4-10(17)7-12(13)14/h4-5,7,9,11,13H,2-3,6,8H2,1H3,(H,20,21)/t9-,11-,13?/m1/s1
InChIKeyNNOKQTSTUYAZQJ-FCRFXOBJSA-N
MW368.23 g/mol
LogP2.64
Rot. Bonds2

About (2R,3R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-3-carboxylic acid

(2R,3R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-3-carboxylic acid (PubChem CID 122116875) has the molecular formula C16H18BrNO4 and a molecular weight of 368.23 g/mol. Its IUPAC name is (2R,3R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2R,3R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-3-carboxylic acid
PubChem CID122116875
Molecular FormulaC16H18BrNO4
Molecular Weight368.23 g/mol
Exact Mass367.04
IUPAC Name(2R,3R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-3-carboxylic acid
SMILESC[C@@H]1[C@H](C(=O)O)CCCN1C(=O)C1COc2ccc(Br)cc21
InChIInChI=1S/C16H18BrNO4/c1-9-11(16(20)21)3-2-6-18(9)15(19)13-8-22-14-5-4-10(17)7-12(13)14/h4-5,7,9,11,13H,2-3,6,8H2,1H3,(H,20,21)/t9-,11-,13?/m1/s1
InChIKeyNNOKQTSTUYAZQJ-FCRFXOBJSA-N
XLogP2.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.23
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)piperidine-2-carboxylic acid
CID 120537417
1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 120529642
1-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]cyclopropane-1-carboxylic acid
CID 120530483
3-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid
CID 120535300
2-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
CID 83913657
(NE)-N-[1-[(3S)-5-bromo-2,3-dihydro-1-benzofuran-3-yl]ethylidene]hydroxylamine
CID 98288279
(2R,3R)-1-(3-bromothiophene-2-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122115284
3-(5-bromo-2,3-dihydro-1-benzofuran-3-yl)-2-methylpropanoic acid
CID 117201944
4-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]butanoic acid
CID 120513418
2-[[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]methyl]-2-ethylbutanoic acid
CID 120533307
2-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4-methylpentanoic acid
CID 120516067
(3S)-5-bromo-N-[2-[(S)-methylsulfinyl]ethyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 97245943

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-3-carboxylic acid?
The IUPAC name of (2R,3R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-3-carboxylic acid (CID 122116875) is (2R,3R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for (2R,3R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-3-carboxylic acid?
The canonical SMILES for (2R,3R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-3-carboxylic acid is C[C@@H]1[C@H](C(=O)O)CCCN1C(=O)C1COc2ccc(Br)cc21.
What is the InChIKey of (2R,3R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-3-carboxylic acid?
The InChIKey is NNOKQTSTUYAZQJ-FCRFXOBJSA-N. The full InChI is InChI=1S/C16H18BrNO4/c1-9-11(16(20)21)3-2-6-18(9)15(19)13-8-22-14-5-4-10(17)7-12(13)14/h4-5,7,9,11,13H,2-3,6,8H2,1H3,(H,20,21)/t9-,11-,13?/m1/s1.
What are the key properties of (2R,3R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-3-carboxylic acid?
(2R,3R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-3-carboxylic acid has a molecular weight of 368.23 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122116875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).