3-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid

C16H18BrNO4 — CID 120535300

IUPAC3-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid
SMILESCC(CN(C(=O)C1COc2ccc(Br)cc21)C1CC1)C(=O)O
InChIInChI=1S/C16H18BrNO4/c1-9(16(20)21)7-18(11-3-4-11)15(19)13-8-22-14-5-2-10(17)6-12(13)14/h2,5-6,9,11,13H,3-4,7-8H2,1H3,(H,20,21)
InChIKeySXQTYJFDPXAXAW-UHFFFAOYSA-N
MW368.23 g/mol
LogP2.64
Rot. Bonds5

About 3-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid

3-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid (PubChem CID 120535300) has the molecular formula C16H18BrNO4 and a molecular weight of 368.23 g/mol. Its IUPAC name is 3-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid
PubChem CID120535300
Molecular FormulaC16H18BrNO4
Molecular Weight368.23 g/mol
Exact Mass367.04
IUPAC Name3-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid
SMILESCC(CN(C(=O)C1COc2ccc(Br)cc21)C1CC1)C(=O)O
InChIInChI=1S/C16H18BrNO4/c1-9(16(20)21)7-18(11-3-4-11)15(19)13-8-22-14-5-2-10(17)6-12(13)14/h2,5-6,9,11,13H,3-4,7-8H2,1H3,(H,20,21)
InChIKeySXQTYJFDPXAXAW-UHFFFAOYSA-N
XLogP2.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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

(3S*,4S*)-4-cyclopropyl-1-[(2-ethoxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 70705222
(3S)-5-bromo-N-(2,2-difluoroethyl)-N-propyl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 97328067
5-bromo-N-[(1S,2S)-2-hydroxycyclopentyl]-2,3-dihydro-1-benzofuran-3-carboxamide
CID 164642952
5-bromo-N-(2,2-difluoroethyl)-N-propyl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 75433649
(3R)-5-bromo-N-(2,2-difluoroethyl)-N-propyl-2,3-dihydro-1-benzofuran-3-carboxamide
CID 97328068
1-[2-(5-Bromo-2-methoxyphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 119258746
1-(5-Bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-3-fluoropyrrolidine-3-carboxylic acid
CID 120529642
2-[(5-Bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4,4,4-trifluorobutanoic acid
CID 121878757
2-[(5-Bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-3-fluoropropanoic acid
CID 121945166
2-[(5-Bromo-2,3-dihydro-1-benzofuran-3-carbonyl)amino]-4,4-difluorobutanoic acid
CID 121956464
8-Bromo-2-tert-butyl-3-hydroxy-3-methylchromeno[3,4-c]pyrrole-1,4-dione
CID 102189107
8-Bromo-2-cyclohexyl-3-hydroxy-3-methylchromeno[3,4-c]pyrrole-1,4-dione
CID 102189108

Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid?
The IUPAC name of 3-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid (CID 120535300) is 3-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid is CC(CN(C(=O)C1COc2ccc(Br)cc21)C1CC1)C(=O)O.
What is the InChIKey of 3-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid?
The InChIKey is SXQTYJFDPXAXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO4/c1-9(16(20)21)7-18(11-3-4-11)15(19)13-8-22-14-5-2-10(17)6-12(13)14/h2,5-6,9,11,13H,3-4,7-8H2,1H3,(H,20,21).
What are the key properties of 3-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid?
3-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid has a molecular weight of 368.23 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-2,3-dihydro-1-benzofuran-3-carbonyl)-cyclopropylamino]-2-methylpropanoic acid is sourced from PubChem (CID 120535300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).