1-[(5-bromofuran-2-yl)methyl]azepane-2-carboxylic acid

C12H16BrNO3 — CID 64562185

IUPAC1-[(5-bromofuran-2-yl)methyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1Cc1ccc(Br)o1
InChIInChI=1S/C12H16BrNO3/c13-11-6-5-9(17-11)8-14-7-3-1-2-4-10(14)12(15)16/h5-6,10H,1-4,7-8H2,(H,15,16)
InChIKeyQJRSABAUALKMDE-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.87
Rot. Bonds3

About 1-[(5-bromofuran-2-yl)methyl]azepane-2-carboxylic acid

1-[(5-bromofuran-2-yl)methyl]azepane-2-carboxylic acid (PubChem CID 64562185) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 1-[(5-bromofuran-2-yl)methyl]azepane-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromofuran-2-yl)methyl]azepane-2-carboxylic acid
PubChem CID64562185
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name1-[(5-bromofuran-2-yl)methyl]azepane-2-carboxylic acid
SMILESO=C(O)C1CCCCCN1Cc1ccc(Br)o1
InChIInChI=1S/C12H16BrNO3/c13-11-6-5-9(17-11)8-14-7-3-1-2-4-10(14)12(15)16/h5-6,10H,1-4,7-8H2,(H,15,16)
InChIKeyQJRSABAUALKMDE-UHFFFAOYSA-N
XLogP2.87
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-ethylfuran-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 65056029
2-[1-[(5-bromofuran-2-yl)methyl]pyrrolidin-2-yl]acetic acid
CID 61372306
1-[[5-(3,4-dichlorophenyl)furan-2-yl]methyl]piperidine-2-carboxylic acid
CID 122040434
1-[(4-bromophenyl)methyl]piperidine-2-carboxylic acid
CID 4021400
(2S)-1-[(5-pyrrolidin-1-ylsulfonylfuran-2-yl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910850
1-(5-bromofuran-2-carbonyl)azocane-2-carboxylic acid
CID 114239693
1-(pyridin-4-ylmethyl)azepane-2-carboxylic acid
CID 64562578
(2S)-1-(furan-2-ylmethyl)pyrrolidine-2-carboxylic acid
CID 51440981
(2S)-1-[[5-(2-fluorophenyl)furan-2-yl]methyl]pyrrolidine-2-carboxylic acid
CID 122038731
1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]piperidine-2-carboxylic acid
CID 122040317
1-[(5-bromothiophen-3-yl)methyl]azepane-2-carboxylic acid
CID 64563360
(2S)-1-[(3,4-dichlorophenyl)methyl]piperidine-2-carboxylic acid
CID 51441049

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromofuran-2-yl)methyl]azepane-2-carboxylic acid?
The IUPAC name of 1-[(5-bromofuran-2-yl)methyl]azepane-2-carboxylic acid (CID 64562185) is 1-[(5-bromofuran-2-yl)methyl]azepane-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromofuran-2-yl)methyl]azepane-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromofuran-2-yl)methyl]azepane-2-carboxylic acid is O=C(O)C1CCCCCN1Cc1ccc(Br)o1.
What is the InChIKey of 1-[(5-bromofuran-2-yl)methyl]azepane-2-carboxylic acid?
The InChIKey is QJRSABAUALKMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c13-11-6-5-9(17-11)8-14-7-3-1-2-4-10(14)12(15)16/h5-6,10H,1-4,7-8H2,(H,15,16).
What are the key properties of 1-[(5-bromofuran-2-yl)methyl]azepane-2-carboxylic acid?
1-[(5-bromofuran-2-yl)methyl]azepane-2-carboxylic acid has a molecular weight of 302.17 g/mol, XLogP of 2.87, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromofuran-2-yl)methyl]azepane-2-carboxylic acid is sourced from PubChem (CID 64562185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).