2-[4-[2-(4-bromophenoxy)propanoylamino]oxan-4-yl]acetic acid

C16H20BrNO5 — CID 119214918

IUPAC2-[4-[2-(4-bromophenoxy)propanoylamino]oxan-4-yl]acetic acid
SMILESCC(Oc1ccc(Br)cc1)C(=O)NC1(CC(=O)O)CCOCC1
InChIInChI=1S/C16H20BrNO5/c1-11(23-13-4-2-12(17)3-5-13)15(21)18-16(10-14(19)20)6-8-22-9-7-16/h2-5,11H,6-10H2,1H3,(H,18,21)(H,19,20)
InChIKeyPFCPCOLMPPCFHI-UHFFFAOYSA-N
MW386.24 g/mol
LogP2.36
Rot. Bonds6

About 2-[4-[2-(4-bromophenoxy)propanoylamino]oxan-4-yl]acetic acid

2-[4-[2-(4-bromophenoxy)propanoylamino]oxan-4-yl]acetic acid (PubChem CID 119214918) has the molecular formula C16H20BrNO5 and a molecular weight of 386.24 g/mol. Its IUPAC name is 2-[4-[2-(4-bromophenoxy)propanoylamino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[2-(4-bromophenoxy)propanoylamino]oxan-4-yl]acetic acid
PubChem CID119214918
Molecular FormulaC16H20BrNO5
Molecular Weight386.24 g/mol
Exact Mass385.05
IUPAC Name2-[4-[2-(4-bromophenoxy)propanoylamino]oxan-4-yl]acetic acid
SMILESCC(Oc1ccc(Br)cc1)C(=O)NC1(CC(=O)O)CCOCC1
InChIInChI=1S/C16H20BrNO5/c1-11(23-13-4-2-12(17)3-5-13)15(21)18-16(10-14(19)20)6-8-22-9-7-16/h2-5,11H,6-10H2,1H3,(H,18,21)(H,19,20)
InChIKeyPFCPCOLMPPCFHI-UHFFFAOYSA-N
XLogP2.36
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.24
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-[2-(3-acetylphenoxy)propanoylamino]oxan-4-yl]acetic acid
CID 119215806
1-[2-(4-bromophenoxy)propanoylamino]cyclopropane-1-carboxylic acid
CID 65451169
2-[1-[2-(3-fluorophenoxy)propanoylamino]cyclobutyl]acetic acid
CID 79844671
3-[2-(4-bromophenoxy)propanoylamino]butanoic acid
CID 43240759
(2R)-2-(4-bromophenoxy)-N-(2-morpholin-4-ylethyl)propanamide
CID 2203701
2-[4-[[2-(3-propan-2-yloxyphenyl)acetyl]amino]oxan-4-yl]acetic acid
CID 119215134
2-(4-bromophenoxy)-N-[3-(methylamino)propyl]propanamide
CID 119433897
4-[2-(4-bromophenoxy)propanoylamino]-3-methylbutanoic acid
CID 81063444
N-[1-(hydroxymethyl)cyclohexyl]-2-phenoxypropanamide
CID 62520197
2-[4-(3-phenylbutanoylamino)oxan-4-yl]acetic acid
CID 119214884
(2S)-N-[1-(hydroxymethyl)cyclopropyl]-2-[4-(trifluoromethyl)phenoxy]propanamide
CID 99826146
2-(4-bromophenoxy)-N-[(4-morpholin-4-ylphenyl)methyl]propanamide
CID 132666019

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-bromophenoxy)propanoylamino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[2-(4-bromophenoxy)propanoylamino]oxan-4-yl]acetic acid (CID 119214918) is 2-[4-[2-(4-bromophenoxy)propanoylamino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[2-(4-bromophenoxy)propanoylamino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[2-(4-bromophenoxy)propanoylamino]oxan-4-yl]acetic acid is CC(Oc1ccc(Br)cc1)C(=O)NC1(CC(=O)O)CCOCC1.
What is the InChIKey of 2-[4-[2-(4-bromophenoxy)propanoylamino]oxan-4-yl]acetic acid?
The InChIKey is PFCPCOLMPPCFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO5/c1-11(23-13-4-2-12(17)3-5-13)15(21)18-16(10-14(19)20)6-8-22-9-7-16/h2-5,11H,6-10H2,1H3,(H,18,21)(H,19,20).
What are the key properties of 2-[4-[2-(4-bromophenoxy)propanoylamino]oxan-4-yl]acetic acid?
2-[4-[2-(4-bromophenoxy)propanoylamino]oxan-4-yl]acetic acid has a molecular weight of 386.24 g/mol, XLogP of 2.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-bromophenoxy)propanoylamino]oxan-4-yl]acetic acid is sourced from PubChem (CID 119214918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).