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

C15H16BrNO4 — CID 120537417

IUPAC(2R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCCN1C(=O)C1COc2ccc(Br)cc21
InChIInChI=1S/C15H16BrNO4/c16-9-4-5-13-10(7-9)11(8-21-13)14(18)17-6-2-1-3-12(17)15(19)20/h4-5,7,11-12H,1-3,6,8H2,(H,19,20)/t11?,12-/m1/s1
InChIKeyWVUHPVNSLQTJOQ-PIJUOVFKSA-N
MW354.20 g/mol
LogP2.39
Rot. Bonds2

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

(2R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)piperidine-2-carboxylic acid (PubChem CID 120537417) has the molecular formula C15H16BrNO4 and a molecular weight of 354.20 g/mol. Its IUPAC name is (2R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)piperidine-2-carboxylic acid
PubChem CID120537417
Molecular FormulaC15H16BrNO4
Molecular Weight354.20 g/mol
Exact Mass353.03
IUPAC Name(2R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)piperidine-2-carboxylic acid
SMILESO=C(O)[C@H]1CCCCN1C(=O)C1COc2ccc(Br)cc21
InChIInChI=1S/C15H16BrNO4/c16-9-4-5-13-10(7-9)11(8-21-13)14(18)17-6-2-1-3-12(17)15(19)20/h4-5,7,11-12H,1-3,6,8H2,(H,19,20)/t11?,12-/m1/s1
InChIKeyWVUHPVNSLQTJOQ-PIJUOVFKSA-N
XLogP2.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R,3R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-3-carboxylic acid
CID 122116875
(2S)-1-(2,3-dihydro-1,4-benzodioxine-3-carbonyl)piperidine-2-carboxylic acid
CID 66263820
1-[2-(7-bromo-3-oxo-1,4-benzoxazin-4-yl)acetyl]piperidine-2-carboxylic acid
CID 119137730
(2R)-1-(5-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 79034416
1-[2-(4-bromo-2-methylphenyl)acetyl]piperidine-2-carboxylic acid
CID 120514982
(2S)-1-(4-bromo-2-chlorobenzoyl)piperidine-2-carboxylic acid
CID 66263977
(2S)-1-[3-(3-bromophenyl)propanoyl]piperidine-2-carboxylic acid
CID 66262981
(2R)-1-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119372061
1-(4-bromo-2-chlorobenzoyl)azepane-2-carboxylic acid
CID 64558775
1-(2,3-dihydro-1-benzofuran-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036122
1-[3-(3-bromophenyl)propanoyl]azepane-2-carboxylic acid
CID 64559561
(2R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119372035

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)piperidine-2-carboxylic acid?
The IUPAC name of (2R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)piperidine-2-carboxylic acid (CID 120537417) is (2R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)piperidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)piperidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)piperidine-2-carboxylic acid is O=C(O)[C@H]1CCCCN1C(=O)C1COc2ccc(Br)cc21.
What is the InChIKey of (2R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)piperidine-2-carboxylic acid?
The InChIKey is WVUHPVNSLQTJOQ-PIJUOVFKSA-N. The full InChI is InChI=1S/C15H16BrNO4/c16-9-4-5-13-10(7-9)11(8-21-13)14(18)17-6-2-1-3-12(17)15(19)20/h4-5,7,11-12H,1-3,6,8H2,(H,19,20)/t11?,12-/m1/s1.
What are the key properties of (2R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)piperidine-2-carboxylic acid?
(2R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)piperidine-2-carboxylic acid has a molecular weight of 354.20 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)piperidine-2-carboxylic acid is sourced from PubChem (CID 120537417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).