4-[[3-(3-bromophenyl)propanoylamino]methyl]oxane-4-carboxylic acid

C16H20BrNO4 — CID 120543231

IUPAC4-[[3-(3-bromophenyl)propanoylamino]methyl]oxane-4-carboxylic acid
SMILESO=C(CCc1cccc(Br)c1)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C16H20BrNO4/c17-13-3-1-2-12(10-13)4-5-14(19)18-11-16(15(20)21)6-8-22-9-7-16/h1-3,10H,4-9,11H2,(H,18,19)(H,20,21)
InChIKeyPGBGRBPDRAENQA-UHFFFAOYSA-N
MW370.24 g/mol
LogP2.38
Rot. Bonds6

About 4-[[3-(3-bromophenyl)propanoylamino]methyl]oxane-4-carboxylic acid

4-[[3-(3-bromophenyl)propanoylamino]methyl]oxane-4-carboxylic acid (PubChem CID 120543231) has the molecular formula C16H20BrNO4 and a molecular weight of 370.24 g/mol. Its IUPAC name is 4-[[3-(3-bromophenyl)propanoylamino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[3-(3-bromophenyl)propanoylamino]methyl]oxane-4-carboxylic acid
PubChem CID120543231
Molecular FormulaC16H20BrNO4
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Name4-[[3-(3-bromophenyl)propanoylamino]methyl]oxane-4-carboxylic acid
SMILESO=C(CCc1cccc(Br)c1)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C16H20BrNO4/c17-13-3-1-2-12(10-13)4-5-14(19)18-11-16(15(20)21)6-8-22-9-7-16/h1-3,10H,4-9,11H2,(H,18,19)(H,20,21)
InChIKeyPGBGRBPDRAENQA-UHFFFAOYSA-N
XLogP2.38
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[3-(3-bromophenyl)propanoylamino]methyl]oxane-4-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclopropane-1-carboxylic acid
CID 115449320
1-[[3-(3-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120544919
3-(3-bromophenyl)-N-[(4-hydroxyoxan-4-yl)methyl]propanamide
CID 79038684
3-(3-bromophenyl)-N-[[1-(hydroxymethyl)cyclopropyl]methyl]propanamide
CID 80717586
N-[[1-(aminomethyl)cyclopropyl]methyl]-3-(3-bromophenyl)propanamide
CID 115271382
4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 115438203
1-[3-(3-bromophenyl)propanoylamino]cyclopropane-1-carboxylic acid
CID 65450964
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-phenylbutanamide
CID 60526265
3-(3-bromophenyl)-N-[(3-hydroxythiolan-3-yl)methyl]propanamide
CID 111597105
1-[[3-(4-bromophenyl)propanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120545011
4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541531
4-[[2-(3-bromophenyl)acetyl]amino]oxane-4-carboxylic acid
CID 115291429

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(3-bromophenyl)propanoylamino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[3-(3-bromophenyl)propanoylamino]methyl]oxane-4-carboxylic acid (CID 120543231) is 4-[[3-(3-bromophenyl)propanoylamino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[3-(3-bromophenyl)propanoylamino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[3-(3-bromophenyl)propanoylamino]methyl]oxane-4-carboxylic acid is O=C(CCc1cccc(Br)c1)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[3-(3-bromophenyl)propanoylamino]methyl]oxane-4-carboxylic acid?
The InChIKey is PGBGRBPDRAENQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO4/c17-13-3-1-2-12(10-13)4-5-14(19)18-11-16(15(20)21)6-8-22-9-7-16/h1-3,10H,4-9,11H2,(H,18,19)(H,20,21).
What are the key properties of 4-[[3-(3-bromophenyl)propanoylamino]methyl]oxane-4-carboxylic acid?
4-[[3-(3-bromophenyl)propanoylamino]methyl]oxane-4-carboxylic acid has a molecular weight of 370.24 g/mol, XLogP of 2.38, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(3-bromophenyl)propanoylamino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120543231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).